Molecule SMILES: CC1C2C3CC3C2C1=O
Rotational constants A, B, C (GHz): 2.43673, 1.74594, 1.41073
Dipole moment mu (Debye): 2.8625
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1008.1927
Zero-point vibrational energy (Hartree): 0.159249
Internal energy at 0 K (Hartree): -385.854516
Internal energy at 298.15 K (Hartree): -385.846647
Enthalpy at 298.15 K (Hartree): -385.845703
Free energy at 298.15 K (Hartree): -385.886713
Heat capacity at 298.15 K (cal/mol K): 30.969
Atomization energy at 0 K (kcal/mol): -1890.7040697791
Atomization energy at 298.15 K (kcal/mol): -1902.6537236661
Atomization enthalpy at 298.15 K (kcal/mol): -1913.322631684
Atomization free energy at 298.15 K (kcal/mol): -1761.6530788751