Molecule SMILES: CC([NH3+])C1=C([O-])OC=N1
Rotational constants A, B, C (GHz): 1.9082, 1.24551, 0.76013
Dipole moment mu (Debye): 1.0046
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0688
HOMO-LUMO gap (Hartree): 0.1795
Electronic spatial extent r2 (Bohr^2): 1469.2028
Zero-point vibrational energy (Hartree): 0.132473
Internal energy at 0 K (Hartree): -455.191844
Internal energy at 298.15 K (Hartree): -455.181095
Enthalpy at 298.15 K (Hartree): -455.180151
Free energy at 298.15 K (Hartree): -455.228662
Heat capacity at 298.15 K (cal/mol K): 36.125
Atomization energy at 0 K (kcal/mol): -1668.4962302801
Atomization energy at 298.15 K (kcal/mol): -1676.8596702321
Atomization enthalpy at 298.15 K (kcal/mol): -1686.3425862401
Atomization free energy at 298.15 K (kcal/mol): -1554.8436827271