Molecule SMILES: CC1C2CC1C2CO
Rotational constants A, B, C (GHz): 4.0959, 1.33957, 1.21252
Dipole moment mu (Debye): 1.3933
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3371
Electronic spatial extent r2 (Bohr^2): 1083.1483
Zero-point vibrational energy (Hartree): 0.177588
Internal energy at 0 K (Hartree): -348.943086
Internal energy at 298.15 K (Hartree): -348.935001
Enthalpy at 298.15 K (Hartree): -348.934056
Free energy at 298.15 K (Hartree): -348.975665
Heat capacity at 298.15 K (cal/mol K): 30.916
Atomization energy at 0 K (kcal/mol): -1849.787972943
Atomization energy at 298.15 K (kcal/mol): -1862.4900101211
Atomization enthalpy at 298.15 K (kcal/mol): -1873.751914144
Atomization free energy at 298.15 K (kcal/mol): -1716.7328471101