Molecule SMILES: CC1CC11CC2CC12O
Rotational constants A, B, C (GHz): 2.76561, 1.34055, 1.15178
Dipole moment mu (Debye): 1.2036
Isotropic polarizability alpha (Bohr^3): 83.14
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1178.812
Zero-point vibrational energy (Hartree): 0.181378
Internal energy at 0 K (Hartree): -387.045821
Internal energy at 298.15 K (Hartree): -387.03684
Enthalpy at 298.15 K (Hartree): -387.035896
Free energy at 298.15 K (Hartree): -387.07899
Heat capacity at 298.15 K (cal/mol K): 35.186
Atomization energy at 0 K (kcal/mol): -2010.4070591101
Atomization energy at 298.15 K (kcal/mol): -2023.4360284771
Atomization enthalpy at 298.15 K (kcal/mol): -2035.290928505
Atomization free energy at 298.15 K (kcal/mol): -1868.595045182