Molecule SMILES: COCC1C2C=CC1C2
Rotational constants A, B, C (GHz): 3.78808, 1.00607, 0.97452
Dipole moment mu (Debye): 0.8651
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1335.752
Zero-point vibrational energy (Hartree): 0.183444
Internal energy at 0 K (Hartree): -387.040293
Internal energy at 298.15 K (Hartree): -387.031947
Enthalpy at 298.15 K (Hartree): -387.031003
Free energy at 298.15 K (Hartree): -387.073768
Heat capacity at 298.15 K (cal/mol K): 32.159
Atomization energy at 0 K (kcal/mol): -2006.9381893581
Atomization energy at 298.15 K (kcal/mol): -2020.36562694
Atomization enthalpy at 298.15 K (kcal/mol): -2032.220526968
Atomization free energy at 298.15 K (kcal/mol): -1865.318193184