Molecule SMILES: CC1CC(O)C2CC12
Rotational constants A, B, C (GHz): 3.43451, 1.74567, 1.37645
Dipole moment mu (Debye): 1.4677
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 968.3334
Zero-point vibrational energy (Hartree): 0.178359
Internal energy at 0 K (Hartree): -349.007255
Internal energy at 298.15 K (Hartree): -348.999443
Enthalpy at 298.15 K (Hartree): -348.998499
Free energy at 298.15 K (Hartree): -349.038938
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1890.054597964
Atomization energy at 298.15 K (kcal/mol): -1902.927945099
Atomization enthalpy at 298.15 K (kcal/mol): -1914.190476631
Atomization free energy at 298.15 K (kcal/mol): -1756.437224067