Molecule SMILES: CC1C(C)C1(O)CC=O
Rotational constants A, B, C (GHz): 2.76589, 0.98582, 0.90624
Dipole moment mu (Debye): 1.991
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1406.3542
Zero-point vibrational energy (Hartree): 0.178417
Internal energy at 0 K (Hartree): -424.224429
Internal energy at 298.15 K (Hartree): -424.213544
Enthalpy at 298.15 K (Hartree): -424.2126
Free energy at 298.15 K (Hartree): -424.26104
Heat capacity at 298.15 K (cal/mol K): 38.444
Atomization energy at 0 K (kcal/mol): -1985.8093338191
Atomization energy at 298.15 K (kcal/mol): -1997.6428985411
Atomization enthalpy at 298.15 K (kcal/mol): -2009.4977985691
Atomization free energy at 298.15 K (kcal/mol): -1845.901182197