Molecule SMILES: OC1CC11COCC=C1
Rotational constants A, B, C (GHz): 3.36102, 1.22252, 1.06091
Dipole moment mu (Debye): 1.8654
Isotropic polarizability alpha (Bohr^3): 79.12
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1178.292
Zero-point vibrational energy (Hartree): 0.15978
Internal energy at 0 K (Hartree): -423.006911
Internal energy at 298.15 K (Hartree): -422.998715
Enthalpy at 298.15 K (Hartree): -422.997771
Free energy at 298.15 K (Hartree): -423.039508
Heat capacity at 298.15 K (cal/mol K): 32.049
Atomization energy at 0 K (kcal/mol): -1849.6574510711
Atomization energy at 298.15 K (kcal/mol): -1861.4012820061
Atomization enthalpy at 298.15 K (kcal/mol): -1872.070190024
Atomization free energy at 298.15 K (kcal/mol): -1720.601440095