Molecule SMILES: C[NH2+]CC1=C([O-])OC=N1
Rotational constants A, B, C (GHz): 3.5291, 0.74516, 0.63574
Dipole moment mu (Debye): 0.4557
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0791
HOMO-LUMO gap (Hartree): 0.1552
Electronic spatial extent r2 (Bohr^2): 1744.2469
Zero-point vibrational energy (Hartree): 0.13357
Internal energy at 0 K (Hartree): -455.17053
Internal energy at 298.15 K (Hartree): -455.160309
Enthalpy at 298.15 K (Hartree): -455.159365
Free energy at 298.15 K (Hartree): -455.208081
Heat capacity at 298.15 K (cal/mol K): 34.024
Atomization energy at 0 K (kcal/mol): -1655.121503454
Atomization energy at 298.15 K (kcal/mol): -1663.816268158
Atomization enthalpy at 298.15 K (kcal/mol): -1673.299184166
Atomization free energy at 298.15 K (kcal/mol): -1541.9289199981