Molecule SMILES: CC12CC3CC1(O)C23C
Rotational constants A, B, C (GHz): 1.88455, 1.77768, 1.67788
Dipole moment mu (Debye): 0.9275
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1042.2507
Zero-point vibrational energy (Hartree): 0.18156
Internal energy at 0 K (Hartree): -387.05074
Internal energy at 298.15 K (Hartree): -387.041741
Enthalpy at 298.15 K (Hartree): -387.040797
Free energy at 298.15 K (Hartree): -387.08358
Heat capacity at 298.15 K (cal/mol K): 35.187
Atomization energy at 0 K (kcal/mol): -2013.4937758811
Atomization energy at 298.15 K (kcal/mol): -2026.5114500861
Atomization enthalpy at 298.15 K (kcal/mol): -2038.366350114
Atomization free energy at 298.15 K (kcal/mol): -1871.4753114921