Molecule SMILES: CC1C2C3CC(O)C1C23
Rotational constants A, B, C (GHz): 2.29963, 1.91118, 1.43404
Dipole moment mu (Debye): 1.3672
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1010.2828
Zero-point vibrational energy (Hartree): 0.184472
Internal energy at 0 K (Hartree): -387.068589
Internal energy at 298.15 K (Hartree): -387.060682
Enthalpy at 298.15 K (Hartree): -387.059738
Free energy at 298.15 K (Hartree): -387.100406
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -2024.694184022
Atomization energy at 298.15 K (kcal/mol): -2038.3970980551
Atomization enthalpy at 298.15 K (kcal/mol): -2050.251998083
Atomization free energy at 298.15 K (kcal/mol): -1882.0337779261