Molecule SMILES: CC1C(O)C1C(C)(C)C
Rotational constants A, B, C (GHz): 2.1687, 1.28518, 1.11734
Dipole moment mu (Debye): 1.4505
Isotropic polarizability alpha (Bohr^3): 88.88
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0617
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1303.2552
Zero-point vibrational energy (Hartree): 0.226642
Internal energy at 0 K (Hartree): -389.478023
Internal energy at 298.15 K (Hartree): -389.467123
Enthalpy at 298.15 K (Hartree): -389.466178
Free energy at 298.15 K (Hartree): -389.513065
Heat capacity at 298.15 K (cal/mol K): 42.082
Atomization energy at 0 K (kcal/mol): -2280.9324641001
Atomization energy at 298.15 K (kcal/mol): -2296.311454672
Atomization enthalpy at 298.15 K (kcal/mol): -2310.537711211
Atomization free energy at 298.15 K (kcal/mol): -2113.553850985