Molecule SMILES: CC1C2CC2(CO)C1O
Rotational constants A, B, C (GHz): 2.66661, 1.21743, 1.10761
Dipole moment mu (Debye): 0.8433
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1229.5672
Zero-point vibrational energy (Hartree): 0.181193
Internal energy at 0 K (Hartree): -424.192006
Internal energy at 298.15 K (Hartree): -424.182241
Enthalpy at 298.15 K (Hartree): -424.181296
Free energy at 298.15 K (Hartree): -424.226356
Heat capacity at 298.15 K (cal/mol K): 36.537
Atomization energy at 0 K (kcal/mol): -1965.4636095121
Atomization energy at 298.15 K (kcal/mol): -1977.9999843141
Atomization enthalpy at 298.15 K (kcal/mol): -1989.854256833
Atomization free energy at 298.15 K (kcal/mol): -1824.1366600411