Molecule SMILES: CC12C=CCC1CC2=O
Rotational constants A, B, C (GHz): 2.54317, 1.6081, 1.35361
Dipole moment mu (Debye): 2.8502
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1040.0992
Zero-point vibrational energy (Hartree): 0.15929
Internal energy at 0 K (Hartree): -385.919637
Internal energy at 298.15 K (Hartree): -385.911488
Enthalpy at 298.15 K (Hartree): -385.910544
Free energy at 298.15 K (Hartree): -385.952225
Heat capacity at 298.15 K (cal/mol K): 31.62
Atomization energy at 0 K (kcal/mol): -1931.5680833681
Atomization energy at 298.15 K (kcal/mol): -1943.3420347351
Atomization enthalpy at 298.15 K (kcal/mol): -1954.010942753
Atomization free energy at 298.15 K (kcal/mol): -1802.7624484831