Molecule SMILES: OCC12CC1C=CCC2
Rotational constants A, B, C (GHz): 3.17757, 1.26068, 1.05135
Dipole moment mu (Debye): 1.3015
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1204.2196
Zero-point vibrational energy (Hartree): 0.184186
Internal energy at 0 K (Hartree): -387.090002
Internal energy at 298.15 K (Hartree): -387.081522
Enthalpy at 298.15 K (Hartree): -387.080578
Free energy at 298.15 K (Hartree): -387.122797
Heat capacity at 298.15 K (cal/mol K): 33.491
Atomization energy at 0 K (kcal/mol): -2038.1310342391
Atomization energy at 298.15 K (kcal/mol): -2051.4743856151
Atomization enthalpy at 298.15 K (kcal/mol): -2063.329285643
Atomization free energy at 298.15 K (kcal/mol): -1896.0843319451