Molecule SMILES: CC12CC(CC1)C2(C)O
Rotational constants A, B, C (GHz): 2.01907, 1.83771, 1.54092
Dipole moment mu (Debye): 1.2547
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1057.4082
Zero-point vibrational energy (Hartree): 0.205975
Internal energy at 0 K (Hartree): -388.292242
Internal energy at 298.15 K (Hartree): -388.283288
Enthalpy at 298.15 K (Hartree): -388.282344
Free energy at 298.15 K (Hartree): -388.324685
Heat capacity at 298.15 K (cal/mol K): 36.626
Atomization energy at 0 K (kcal/mol): -2164.6958344851
Atomization energy at 298.15 K (kcal/mol): -2179.5188520831
Atomization enthalpy at 298.15 K (kcal/mol): -2192.559744121
Atomization free energy at 298.15 K (kcal/mol): -2009.0572872511