Molecule SMILES: CC12CC1(CO)CC=C2
Rotational constants A, B, C (GHz): 2.44878, 1.49001, 1.10979
Dipole moment mu (Debye): 1.3975
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1171.9505
Zero-point vibrational energy (Hartree): 0.182252
Internal energy at 0 K (Hartree): -387.087564
Internal energy at 298.15 K (Hartree): -387.078553
Enthalpy at 298.15 K (Hartree): -387.077609
Free energy at 298.15 K (Hartree): -387.120874
Heat capacity at 298.15 K (cal/mol K): 34.991
Atomization energy at 0 K (kcal/mol): -2036.601167297
Atomization energy at 298.15 K (kcal/mol): -2049.6113113941
Atomization enthalpy at 298.15 K (kcal/mol): -2061.466211422
Atomization free energy at 298.15 K (kcal/mol): -1894.8776321381