Molecule SMILES: COCC1CCN1C=O
Rotational constants A, B, C (GHz): 2.32794, 1.11317, 0.79665
Dipole moment mu (Debye): 4.886
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 1458.4302
Zero-point vibrational energy (Hartree): 0.170073
Internal energy at 0 K (Hartree): -440.283344
Internal energy at 298.15 K (Hartree): -440.273555
Enthalpy at 298.15 K (Hartree): -440.272611
Free energy at 298.15 K (Hartree): -440.319353
Heat capacity at 298.15 K (cal/mol K): 33.727
Atomization energy at 0 K (kcal/mol): -1874.1748552101
Atomization energy at 298.15 K (kcal/mol): -1885.8069895431
Atomization enthalpy at 298.15 K (kcal/mol): -1897.068893566
Atomization free energy at 298.15 K (kcal/mol): -1740.2663171371