Molecule SMILES: CC1CC2(O)CC12
Rotational constants A, B, C (GHz): 5.69634, 2.04985, 1.80069
Dipole moment mu (Debye): 1.0968
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3295
Electronic spatial extent r2 (Bohr^2): 755.4915
Zero-point vibrational energy (Hartree): 0.147979
Internal energy at 0 K (Hartree): -309.688191
Internal energy at 298.15 K (Hartree): -309.681127
Enthalpy at 298.15 K (Hartree): -309.680183
Free energy at 298.15 K (Hartree): -309.718614
Heat capacity at 298.15 K (cal/mol K): 27.422
Atomization energy at 0 K (kcal/mol): -1594.0297372501
Atomization energy at 298.15 K (kcal/mol): -1604.7061753761
Atomization enthalpy at 298.15 K (kcal/mol): -1614.190346402
Atomization free energy at 298.15 K (kcal/mol): -1482.11978219