Molecule SMILES: CC1C(C)C1(O)C1CO1
Rotational constants A, B, C (GHz): 2.54817, 1.17981, 1.11977
Dipole moment mu (Debye): 1.8985
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 1251.6991
Zero-point vibrational energy (Hartree): 0.17979
Internal energy at 0 K (Hartree): -424.19061
Internal energy at 298.15 K (Hartree): -424.180503
Enthalpy at 298.15 K (Hartree): -424.179558
Free energy at 298.15 K (Hartree): -424.225421
Heat capacity at 298.15 K (cal/mol K): 37.149
Atomization energy at 0 K (kcal/mol): -1964.5876069481
Atomization energy at 298.15 K (kcal/mol): -1976.9093736721
Atomization enthalpy at 298.15 K (kcal/mol): -1988.763646191
Atomization free energy at 298.15 K (kcal/mol): -1823.549939126