Molecule SMILES: CC1C2C3CC1(O)C23C
Rotational constants A, B, C (GHz): 2.38238, 1.61242, 1.3831
Dipole moment mu (Debye): 0.8285
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1081.6854
Zero-point vibrational energy (Hartree): 0.181292
Internal energy at 0 K (Hartree): -387.050188
Internal energy at 298.15 K (Hartree): -387.041082
Enthalpy at 298.15 K (Hartree): -387.040138
Free energy at 298.15 K (Hartree): -387.083325
Heat capacity at 298.15 K (cal/mol K): 35.239
Atomization energy at 0 K (kcal/mol): -2013.1473909131
Atomization energy at 298.15 K (kcal/mol): -2026.0979216551
Atomization enthalpy at 298.15 K (kcal/mol): -2037.952821683
Atomization free energy at 298.15 K (kcal/mol): -1871.3152966971