Molecule SMILES: O=CNC1CC(C1)C=O
Rotational constants A, B, C (GHz): 4.51062, 0.72698, 0.6955
Dipole moment mu (Debye): 4.1632
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1596.362
Zero-point vibrational energy (Hartree): 0.146819
Internal energy at 0 K (Hartree): -439.107555
Internal energy at 298.15 K (Hartree): -439.098433
Enthalpy at 298.15 K (Hartree): -439.097489
Free energy at 298.15 K (Hartree): -439.142984
Heat capacity at 298.15 K (cal/mol K): 32.154
Atomization energy at 0 K (kcal/mol): -1764.208295523
Atomization energy at 298.15 K (kcal/mol): -1774.481872871
Atomization enthalpy at 298.15 K (kcal/mol): -1784.557784884
Atomization free energy at 298.15 K (kcal/mol): -1643.306764002