Molecule SMILES: CC1C2C3CC3C12C=O
Rotational constants A, B, C (GHz): 2.48273, 1.52438, 1.18183
Dipole moment mu (Debye): 3.4019
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1110.902
Zero-point vibrational energy (Hartree): 0.158602
Internal energy at 0 K (Hartree): -385.829015
Internal energy at 298.15 K (Hartree): -385.820715
Enthalpy at 298.15 K (Hartree): -385.819771
Free energy at 298.15 K (Hartree): -385.861795
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1874.7019627701
Atomization energy at 298.15 K (kcal/mol): -1886.3811602781
Atomization enthalpy at 298.15 K (kcal/mol): -1897.050068296
Atomization free energy at 298.15 K (kcal/mol): -1746.016809613