Molecule SMILES: C[NH2+]CC1=COC([O-])=N1
Rotational constants A, B, C (GHz): 4.49629, 0.85174, 0.74038
Dipole moment mu (Debye): 5.7349
Isotropic polarizability alpha (Bohr^3): 72.03
HOMO energy (Hartree): -0.214
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 1504.851
Zero-point vibrational energy (Hartree): 0.136973
Internal energy at 0 K (Hartree): -455.187047
Internal energy at 298.15 K (Hartree): -455.178421
Enthalpy at 298.15 K (Hartree): -455.177477
Free energy at 298.15 K (Hartree): -455.221046
Heat capacity at 298.15 K (cal/mol K): 31.255
Atomization energy at 0 K (kcal/mol): -1665.4860696071
Atomization energy at 298.15 K (kcal/mol): -1675.1817111661
Atomization enthalpy at 298.15 K (kcal/mol): -1684.6646271741
Atomization free energy at 298.15 K (kcal/mol): -1550.064574183