Molecule SMILES: OCC(CN1CC1)C=O
Rotational constants A, B, C (GHz): 3.32905, 0.83604, 0.73944
Dipole moment mu (Debye): 3.8028
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1563.2714
Zero-point vibrational energy (Hartree): 0.169344
Internal energy at 0 K (Hartree): -440.253354
Internal energy at 298.15 K (Hartree): -440.243685
Enthalpy at 298.15 K (Hartree): -440.24274
Free energy at 298.15 K (Hartree): -440.288888
Heat capacity at 298.15 K (cal/mol K): 34.583
Atomization energy at 0 K (kcal/mol): -1855.3558603
Atomization energy at 298.15 K (kcal/mol): -1867.063295713
Atomization enthalpy at 298.15 K (kcal/mol): -1878.324572227
Atomization free energy at 298.15 K (kcal/mol): -1721.149255452