Molecule SMILES: COCC1(CC1)C=O
Rotational constants A, B, C (GHz): 3.60629, 1.29675, 1.08161
Dipole moment mu (Debye): 3.4653
Isotropic polarizability alpha (Bohr^3): 69.89
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1137.1801
Zero-point vibrational energy (Hartree): 0.151509
Internal energy at 0 K (Hartree): -384.927489
Internal energy at 298.15 K (Hartree): -384.918543
Enthalpy at 298.15 K (Hartree): -384.917599
Free energy at 298.15 K (Hartree): -384.961585
Heat capacity at 298.15 K (cal/mol K): 31.223
Atomization energy at 0 K (kcal/mol): -1703.667482221
Atomization energy at 298.15 K (kcal/mol): -1714.0515011531
Atomization enthalpy at 298.15 K (kcal/mol): -1724.128040675
Atomization free energy at 298.15 K (kcal/mol): -1584.6792256411