Molecule SMILES: CC1C2C3CC2C1(O)C3
Rotational constants A, B, C (GHz): 2.44161, 1.81503, 1.44687
Dipole moment mu (Debye): 1.3271
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3212
Electronic spatial extent r2 (Bohr^2): 1015.5481
Zero-point vibrational energy (Hartree): 0.18397
Internal energy at 0 K (Hartree): -387.061645
Internal energy at 298.15 K (Hartree): -387.053815
Enthalpy at 298.15 K (Hartree): -387.052871
Free energy at 298.15 K (Hartree): -387.093368
Heat capacity at 298.15 K (cal/mol K): 32.301
Atomization energy at 0 K (kcal/mol): -2020.3367615261
Atomization energy at 298.15 K (kcal/mol): -2034.0879937521
Atomization enthalpy at 298.15 K (kcal/mol): -2045.94289378
Atomization free energy at 298.15 K (kcal/mol): -1877.6173695841