Molecule SMILES: CC1NC(=[NH2+])C1C([O-])=O
Rotational constants A, B, C (GHz): 2.09512, 1.84278, 1.08464
Dipole moment mu (Debye): 8.694
Isotropic polarizability alpha (Bohr^3): 73.08
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1092.1997
Zero-point vibrational energy (Hartree): 0.134531
Internal energy at 0 K (Hartree): -455.165409
Internal energy at 298.15 K (Hartree): -455.15665
Enthalpy at 298.15 K (Hartree): -455.155705
Free energy at 298.15 K (Hartree): -455.198947
Heat capacity at 298.15 K (cal/mol K): 32.528
Atomization energy at 0 K (kcal/mol): -1651.9080298651
Atomization energy at 298.15 K (kcal/mol): -1661.5202127271
Atomization enthalpy at 298.15 K (kcal/mol): -1671.002501226
Atomization free energy at 298.15 K (kcal/mol): -1536.197252792