Molecule SMILES: OCCC1=CCC2CC12
Rotational constants A, B, C (GHz): 3.92213, 0.86473, 0.78242
Dipole moment mu (Debye): 1.4869
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2195
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1514.7154
Zero-point vibrational energy (Hartree): 0.183351
Internal energy at 0 K (Hartree): -387.085935
Internal energy at 298.15 K (Hartree): -387.077055
Enthalpy at 298.15 K (Hartree): -387.076111
Free energy at 298.15 K (Hartree): -387.120108
Heat capacity at 298.15 K (cal/mol K): 33.655
Atomization energy at 0 K (kcal/mol): -2035.5789551361
Atomization energy at 298.15 K (kcal/mol): -2048.671302912
Atomization enthalpy at 298.15 K (kcal/mol): -2060.52620294
Atomization free energy at 298.15 K (kcal/mol): -1894.396960244