Molecule SMILES: CC12CC(C1)C(O)CC2
Rotational constants A, B, C (GHz): 3.18126, 1.29717, 1.13121
Dipole moment mu (Debye): 1.6199
Isotropic polarizability alpha (Bohr^3): 84.45
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 1188.0582
Zero-point vibrational energy (Hartree): 0.207611
Internal energy at 0 K (Hartree): -388.298097
Internal energy at 298.15 K (Hartree): -388.289568
Enthalpy at 298.15 K (Hartree): -388.288623
Free energy at 298.15 K (Hartree): -388.330479
Heat capacity at 298.15 K (cal/mol K): 34.961
Atomization energy at 0 K (kcal/mol): -2168.36989968
Atomization energy at 298.15 K (kcal/mol): -2183.4596086031
Atomization enthalpy at 298.15 K (kcal/mol): -2196.499873132
Atomization free energy at 298.15 K (kcal/mol): -2012.6930743971