Molecule SMILES: OCC1CC(C1)C=O
Rotational constants A, B, C (GHz): 6.10596, 0.94093, 0.89494
Dipole moment mu (Debye): 3.1956
Isotropic polarizability alpha (Bohr^3): 69.47
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1277.6353
Zero-point vibrational energy (Hartree): 0.152567
Internal energy at 0 K (Hartree): -384.931331
Internal energy at 298.15 K (Hartree): -384.922736
Enthalpy at 298.15 K (Hartree): -384.921792
Free energy at 298.15 K (Hartree): -384.965227
Heat capacity at 298.15 K (cal/mol K): 30.522
Atomization energy at 0 K (kcal/mol): -1706.0783717991
Atomization energy at 298.15 K (kcal/mol): -1716.68264639
Atomization enthalpy at 298.15 K (kcal/mol): -1726.759185912
Atomization free energy at 298.15 K (kcal/mol): -1586.9646134191