Molecule SMILES: CC12CC1CC1C(O)C21
Rotational constants A, B, C (GHz): 2.58351, 1.49168, 1.42428
Dipole moment mu (Debye): 1.4915
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1068.5063
Zero-point vibrational energy (Hartree): 0.183518
Internal energy at 0 K (Hartree): -387.066026
Internal energy at 298.15 K (Hartree): -387.057739
Enthalpy at 298.15 K (Hartree): -387.056795
Free energy at 298.15 K (Hartree): -387.098248
Heat capacity at 298.15 K (cal/mol K): 33.527
Atomization energy at 0 K (kcal/mol): -2023.0858784551
Atomization energy at 298.15 K (kcal/mol): -2036.5503390681
Atomization enthalpy at 298.15 K (kcal/mol): -2048.405239096
Atomization free energy at 298.15 K (kcal/mol): -1880.6796135041