Molecule SMILES: CN1CC(C=O)C1C=O
Rotational constants A, B, C (GHz): 2.15556, 1.52215, 1.02016
Dipole moment mu (Debye): 4.3638
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1188.3498
Zero-point vibrational energy (Hartree): 0.144742
Internal energy at 0 K (Hartree): -439.068871
Internal energy at 298.15 K (Hartree): -439.059491
Enthalpy at 298.15 K (Hartree): -439.058547
Free energy at 298.15 K (Hartree): -439.10417
Heat capacity at 298.15 K (cal/mol K): 32.57
Atomization energy at 0 K (kcal/mol): -1739.933737367
Atomization energy at 298.15 K (kcal/mol): -1750.045417393
Atomization enthalpy at 298.15 K (kcal/mol): -1760.121329406
Atomization free energy at 298.15 K (kcal/mol): -1618.950629676