Molecule SMILES: CC1C2C3CC2C3C1=O
Rotational constants A, B, C (GHz): 3.04959, 1.60583, 1.25633
Dipole moment mu (Debye): 2.9923
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1040.4779
Zero-point vibrational energy (Hartree): 0.16093
Internal energy at 0 K (Hartree): -385.877815
Internal energy at 298.15 K (Hartree): -385.870491
Enthalpy at 298.15 K (Hartree): -385.869547
Free energy at 298.15 K (Hartree): -385.909478
Heat capacity at 298.15 K (cal/mol K): 29.322
Atomization energy at 0 K (kcal/mol): -1905.3244019701
Atomization energy at 298.15 K (kcal/mol): -1917.6160482621
Atomization enthalpy at 298.15 K (kcal/mol): -1928.28495628
Atomization free energy at 298.15 K (kcal/mol): -1775.9383212601