Molecule SMILES: COC1(CC(=O)C1)C=O
Rotational constants A, B, C (GHz): 2.28712, 1.34416, 1.03622
Dipole moment mu (Debye): 3.0559
Isotropic polarizability alpha (Bohr^3): 70.09
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): -0.0446
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1184.9168
Zero-point vibrational energy (Hartree): 0.13168
Internal energy at 0 K (Hartree): -458.963654
Internal energy at 298.15 K (Hartree): -458.954381
Enthalpy at 298.15 K (Hartree): -458.953437
Free energy at 298.15 K (Hartree): -458.998625
Heat capacity at 298.15 K (cal/mol K): 33.071
Atomization energy at 0 K (kcal/mol): -1686.1800614091
Atomization energy at 298.15 K (kcal/mol): -1695.4703321541
Atomization enthalpy at 298.15 K (kcal/mol): -1704.9532481621
Atomization free energy at 298.15 K (kcal/mol): -1571.728694899