Molecule SMILES: CC1(C)CC11C2CC1O2
Rotational constants A, B, C (GHz): 3.03248, 1.26764, 1.25934
Dipole moment mu (Debye): 2.0398
Isotropic polarizability alpha (Bohr^3): 83.25
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 1147.2895
Zero-point vibrational energy (Hartree): 0.180869
Internal energy at 0 K (Hartree): -387.003388
Internal energy at 298.15 K (Hartree): -386.994684
Enthalpy at 298.15 K (Hartree): -386.993739
Free energy at 298.15 K (Hartree): -387.036218
Heat capacity at 298.15 K (cal/mol K): 34.292
Atomization energy at 0 K (kcal/mol): -1983.779969713
Atomization energy at 298.15 K (kcal/mol): -1996.9827590731
Atomization enthalpy at 298.15 K (kcal/mol): -2008.837031592
Atomization free energy at 298.15 K (kcal/mol): -1841.7552302341