Molecule SMILES: [O-]N=C(CC1C[NH2+]1)C=O
Rotational constants A, B, C (GHz): 3.43437, 0.96263, 0.79233
Dipole moment mu (Debye): 6.9167
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0757
HOMO-LUMO gap (Hartree): 0.1555
Electronic spatial extent r2 (Bohr^2): 1401.4821
Zero-point vibrational energy (Hartree): 0.135305
Internal energy at 0 K (Hartree): -455.062817
Internal energy at 298.15 K (Hartree): -455.053993
Enthalpy at 298.15 K (Hartree): -455.053049
Free energy at 298.15 K (Hartree): -455.097108
Heat capacity at 298.15 K (cal/mol K): 31.413
Atomization energy at 0 K (kcal/mol): -1587.530626537
Atomization energy at 298.15 K (kcal/mol): -1597.102021314
Atomization enthalpy at 298.15 K (kcal/mol): -1606.584937322
Atomization free energy at 298.15 K (kcal/mol): -1472.292363741