Molecule SMILES: NC(=[NH2+])C1CC1C([O-])=O
Rotational constants A, B, C (GHz): 3.01897, 1.13503, 0.97871
Dipole moment mu (Debye): 8.3687
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0023
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1224.3565
Zero-point vibrational energy (Hartree): 0.136172
Internal energy at 0 K (Hartree): -455.184666
Internal energy at 298.15 K (Hartree): -455.175971
Enthalpy at 298.15 K (Hartree): -455.175027
Free energy at 298.15 K (Hartree): -455.218487
Heat capacity at 298.15 K (cal/mol K): 32.497
Atomization energy at 0 K (kcal/mol): -1663.991970678
Atomization energy at 298.15 K (kcal/mol): -1673.6443141161
Atomization enthalpy at 298.15 K (kcal/mol): -1683.127230124
Atomization free energy at 298.15 K (kcal/mol): -1548.458778652