Molecule SMILES: CC12CC3(O)C1CCC23
Rotational constants A, B, C (GHz): 2.38862, 1.86065, 1.38203
Dipole moment mu (Debye): 1.3113
Isotropic polarizability alpha (Bohr^3): 82.02
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1031.2312
Zero-point vibrational energy (Hartree): 0.18343
Internal energy at 0 K (Hartree): -387.070676
Internal energy at 298.15 K (Hartree): -387.062517
Enthalpy at 298.15 K (Hartree): -387.061573
Free energy at 298.15 K (Hartree): -387.102666
Heat capacity at 298.15 K (cal/mol K): 33.061
Atomization energy at 0 K (kcal/mol): -2026.003795305
Atomization energy at 298.15 K (kcal/mol): -2039.5485770701
Atomization enthalpy at 298.15 K (kcal/mol): -2051.403477098
Atomization free energy at 298.15 K (kcal/mol): -1883.451948266