Molecule SMILES: CC1CCC2(O)CC12
Rotational constants A, B, C (GHz): 3.80861, 1.65717, 1.38656
Dipole moment mu (Debye): 1.1813
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.3329
Electronic spatial extent r2 (Bohr^2): 969.9154
Zero-point vibrational energy (Hartree): 0.177865
Internal energy at 0 K (Hartree): -349.010298
Internal energy at 298.15 K (Hartree): -349.002456
Enthalpy at 298.15 K (Hartree): -349.001511
Free energy at 298.15 K (Hartree): -349.041776
Heat capacity at 298.15 K (cal/mol K): 31.398
Atomization energy at 0 K (kcal/mol): -1891.964107851
Atomization energy at 298.15 K (kcal/mol): -1904.8186297161
Atomization enthalpy at 298.15 K (kcal/mol): -1916.080533739
Atomization free energy at 298.15 K (kcal/mol): -1758.2180946091