Molecule SMILES: C1CC(C1)C12CC(C1)O2
Rotational constants A, B, C (GHz): 3.90123, 1.15243, 1.07693
Dipole moment mu (Debye): 1.6709
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.087
HOMO-LUMO gap (Hartree): 0.3184
Electronic spatial extent r2 (Bohr^2): 1216.2913
Zero-point vibrational energy (Hartree): 0.1834
Internal energy at 0 K (Hartree): -387.015019
Internal energy at 298.15 K (Hartree): -387.007118
Enthalpy at 298.15 K (Hartree): -387.006173
Free energy at 298.15 K (Hartree): -387.047864
Heat capacity at 298.15 K (cal/mol K): 31.313
Atomization energy at 0 K (kcal/mol): -1991.0785268921
Atomization energy at 298.15 K (kcal/mol): -2004.7852059791
Atomization enthalpy at 298.15 K (kcal/mol): -2016.639478498
Atomization free energy at 298.15 K (kcal/mol): -1849.0632000481