Molecule SMILES: CC1C(O)C2CC12C
Rotational constants A, B, C (GHz): 3.05284, 1.88544, 1.47412
Dipole moment mu (Debye): 1.4262
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.071
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 948.9713
Zero-point vibrational energy (Hartree): 0.176242
Internal energy at 0 K (Hartree): -348.982479
Internal energy at 298.15 K (Hartree): -348.973916
Enthalpy at 298.15 K (Hartree): -348.972971
Free energy at 298.15 K (Hartree): -349.014784
Heat capacity at 298.15 K (cal/mol K): 32.87
Atomization energy at 0 K (kcal/mol): -1874.50743498
Atomization energy at 298.15 K (kcal/mol): -1886.909522856
Atomization enthalpy at 298.15 K (kcal/mol): -1898.171426879
Atomization free energy at 298.15 K (kcal/mol): -1741.2803716811