Molecule SMILES: CC1(C)C2CCC12O
Rotational constants A, B, C (GHz): 2.66566, 2.17369, 1.60991
Dipole moment mu (Debye): 1.3113
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 911.1867
Zero-point vibrational energy (Hartree): 0.17592
Internal energy at 0 K (Hartree): -348.979411
Internal energy at 298.15 K (Hartree): -348.970972
Enthalpy at 298.15 K (Hartree): -348.970027
Free energy at 298.15 K (Hartree): -349.011269
Heat capacity at 298.15 K (cal/mol K): 33.178
Atomization energy at 0 K (kcal/mol): -1872.5822373681
Atomization energy at 298.15 K (kcal/mol): -1885.0621363601
Atomization enthalpy at 298.15 K (kcal/mol): -1896.324040383
Atomization free energy at 298.15 K (kcal/mol): -1739.0746775461