Molecule SMILES: CC1CC2C3CC(O1)C23
Rotational constants A, B, C (GHz): 3.28158, 1.49905, 1.27613
Dipole moment mu (Debye): 1.3678
Isotropic polarizability alpha (Bohr^3): 81.1
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 1072.2494
Zero-point vibrational energy (Hartree): 0.184809
Internal energy at 0 K (Hartree): -387.072448
Internal energy at 298.15 K (Hartree): -387.064929
Enthalpy at 298.15 K (Hartree): -387.063985
Free energy at 298.15 K (Hartree): -387.104041
Heat capacity at 298.15 K (cal/mol K): 31.114
Atomization energy at 0 K (kcal/mol): -2027.1157412531
Atomization energy at 298.15 K (kcal/mol): -2041.0621287781
Atomization enthalpy at 298.15 K (kcal/mol): -2052.917028806
Atomization free energy at 298.15 K (kcal/mol): -1884.3147731411