Molecule SMILES: O=CC12CC3C1C2C3=O
Rotational constants A, B, C (GHz): 3.90843, 1.28447, 1.12401
Dipole moment mu (Debye): 3.1383
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1053.1626
Zero-point vibrational energy (Hartree): 0.111973
Internal energy at 0 K (Hartree): -420.602911
Internal energy at 298.15 K (Hartree): -420.595634
Enthalpy at 298.15 K (Hartree): -420.59469
Free energy at 298.15 K (Hartree): -420.63495
Heat capacity at 298.15 K (cal/mol K): 27.437
Atomization energy at 0 K (kcal/mol): -1596.8290548991
Atomization energy at 298.15 K (kcal/mol): -1605.5953556291
Atomization enthalpy at 298.15 K (kcal/mol): -1613.892279627
Atomization free energy at 298.15 K (kcal/mol): -1494.1648174451