Molecule SMILES: CC1C2CCC1C2C=O
Rotational constants A, B, C (GHz): 2.69561, 1.40271, 1.17965
Dipole moment mu (Debye): 2.4943
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 1144.192
Zero-point vibrational energy (Hartree): 0.183622
Internal energy at 0 K (Hartree): -387.093953
Internal energy at 298.15 K (Hartree): -387.085669
Enthalpy at 298.15 K (Hartree): -387.084725
Free energy at 298.15 K (Hartree): -387.126745
Heat capacity at 298.15 K (cal/mol K): 32.313
Atomization energy at 0 K (kcal/mol): -2040.6103222981
Atomization energy at 298.15 K (kcal/mol): -2054.0766654381
Atomization enthalpy at 298.15 K (kcal/mol): -2065.931565466
Atomization free energy at 298.15 K (kcal/mol): -1898.5617374771