Molecule SMILES: CC1C2C(O)C2(C)C1O
Rotational constants A, B, C (GHz): 2.16444, 1.49285, 1.40268
Dipole moment mu (Debye): 2.8053
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1110.8798
Zero-point vibrational energy (Hartree): 0.18166
Internal energy at 0 K (Hartree): -424.20097
Internal energy at 298.15 K (Hartree): -424.191553
Enthalpy at 298.15 K (Hartree): -424.190609
Free energy at 298.15 K (Hartree): -424.234272
Heat capacity at 298.15 K (cal/mol K): 36.513
Atomization energy at 0 K (kcal/mol): -1971.0886001881
Atomization energy at 298.15 K (kcal/mol): -1983.843348122
Atomization enthalpy at 298.15 K (kcal/mol): -1995.69824815
Atomization free energy at 298.15 K (kcal/mol): -1829.104021285