Molecule SMILES: O=CNCC1CNC1=O
Rotational constants A, B, C (GHz): 3.8009, 0.90807, 0.76108
Dipole moment mu (Debye): 4.4866
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1428.0412
Zero-point vibrational energy (Hartree): 0.13693
Internal energy at 0 K (Hartree): -455.191573
Internal energy at 298.15 K (Hartree): -455.182757
Enthalpy at 298.15 K (Hartree): -455.181813
Free energy at 298.15 K (Hartree): -455.2264
Heat capacity at 298.15 K (cal/mol K): 31.057
Atomization energy at 0 K (kcal/mol): -1668.3261753411
Atomization energy at 298.15 K (kcal/mol): -1677.90259019
Atomization enthalpy at 298.15 K (kcal/mol): -1687.385506198
Atomization free energy at 298.15 K (kcal/mol): -1553.4242573691