Molecule SMILES: CC1=CC2C(C1)C2C=O
Rotational constants A, B, C (GHz): 2.8313, 1.18605, 1.05891
Dipole moment mu (Debye): 3.5899
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1224.075
Zero-point vibrational energy (Hartree): 0.159156
Internal energy at 0 K (Hartree): -385.905803
Internal energy at 298.15 K (Hartree): -385.897422
Enthalpy at 298.15 K (Hartree): -385.896477
Free energy at 298.15 K (Hartree): -385.938885
Heat capacity at 298.15 K (cal/mol K): 31.881
Atomization energy at 0 K (kcal/mol): -1922.8871238621
Atomization energy at 298.15 K (kcal/mol): -1934.5154931411
Atomization enthalpy at 298.15 K (kcal/mol): -1945.18377365
Atomization free energy at 298.15 K (kcal/mol): -1794.3914784231