Molecule SMILES: CC1(O)CC=CC(=O)C1
Rotational constants A, B, C (GHz): 2.59878, 1.44453, 1.14627
Dipole moment mu (Debye): 4.8608
Isotropic polarizability alpha (Bohr^3): 78.12
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1128.5767
Zero-point vibrational energy (Hartree): 0.158411
Internal energy at 0 K (Hartree): -423.068604
Internal energy at 298.15 K (Hartree): -423.059898
Enthalpy at 298.15 K (Hartree): -423.058954
Free energy at 298.15 K (Hartree): -423.101498
Heat capacity at 298.15 K (cal/mol K): 33.881
Atomization energy at 0 K (kcal/mol): -1888.3703638081
Atomization energy at 298.15 K (kcal/mol): -1899.794165153
Atomization enthalpy at 298.15 K (kcal/mol): -1910.463073171
Atomization free energy at 298.15 K (kcal/mol): -1759.5007230051