Molecule SMILES: CC1CC=CCCC1=O
Rotational constants A, B, C (GHz): 2.03074, 1.68522, 1.19502
Dipole moment mu (Debye): 2.6842
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 1140.5457
Zero-point vibrational energy (Hartree): 0.183573
Internal energy at 0 K (Hartree): -387.124573
Internal energy at 298.15 K (Hartree): -387.115686
Enthalpy at 298.15 K (Hartree): -387.114742
Free energy at 298.15 K (Hartree): -387.158315
Heat capacity at 298.15 K (cal/mol K): 33.836
Atomization energy at 0 K (kcal/mol): -2059.8246478781
Atomization energy at 298.15 K (kcal/mol): -2072.9126030911
Atomization enthalpy at 298.15 K (kcal/mol): -2084.767503119
Atomization free energy at 298.15 K (kcal/mol): -1918.3721966071