Molecule SMILES: CC1C(C2CO2)C1(C)O
Rotational constants A, B, C (GHz): 2.54151, 1.23084, 1.12469
Dipole moment mu (Debye): 0.9566
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1218.6318
Zero-point vibrational energy (Hartree): 0.180148
Internal energy at 0 K (Hartree): -424.187988
Internal energy at 298.15 K (Hartree): -424.178146
Enthalpy at 298.15 K (Hartree): -424.177202
Free energy at 298.15 K (Hartree): -424.22215
Heat capacity at 298.15 K (cal/mol K): 37.017
Atomization energy at 0 K (kcal/mol): -1962.9422783501
Atomization energy at 298.15 K (kcal/mol): -1975.4303349591
Atomization enthalpy at 298.15 K (kcal/mol): -1987.2852349871
Atomization free energy at 298.15 K (kcal/mol): -1821.4973571871