Molecule SMILES: OC1CC=C2COCC12
Rotational constants A, B, C (GHz): 2.90803, 1.53544, 1.16202
Dipole moment mu (Debye): 1.8589
Isotropic polarizability alpha (Bohr^3): 76.67
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1077.2865
Zero-point vibrational energy (Hartree): 0.161415
Internal energy at 0 K (Hartree): -423.02978
Internal energy at 298.15 K (Hartree): -423.022116
Enthalpy at 298.15 K (Hartree): -423.021172
Free energy at 298.15 K (Hartree): -423.061924
Heat capacity at 298.15 K (cal/mol K): 30.19
Atomization energy at 0 K (kcal/mol): -1864.0079543921
Atomization energy at 298.15 K (kcal/mol): -1876.085620115
Atomization enthalpy at 298.15 K (kcal/mol): -1886.754528133
Atomization free energy at 298.15 K (kcal/mol): -1734.6676818391