Molecule SMILES: CC1C(C)C1C(=O)C=O
Rotational constants A, B, C (GHz): 2.59359, 1.06426, 1.05848
Dipole moment mu (Debye): 1.8957
Isotropic polarizability alpha (Bohr^3): 78.88
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): -0.0887
HOMO-LUMO gap (Hartree): 0.1553
Electronic spatial extent r2 (Bohr^2): 1285.1814
Zero-point vibrational energy (Hartree): 0.156698
Internal energy at 0 K (Hartree): -423.042095
Internal energy at 298.15 K (Hartree): -423.032349
Enthalpy at 298.15 K (Hartree): -423.031405
Free energy at 298.15 K (Hartree): -423.076969
Heat capacity at 298.15 K (cal/mol K): 34.954
Atomization energy at 0 K (kcal/mol): -1871.7357277271
Atomization energy at 298.15 K (kcal/mol): -1882.5069197121
Atomization enthalpy at 298.15 K (kcal/mol): -1893.17582773
Atomization free energy at 298.15 K (kcal/mol): -1744.1085547441