Molecule SMILES: C1CC2C1C1CCC2O1
Rotational constants A, B, C (GHz): 2.79191, 1.72902, 1.67588
Dipole moment mu (Debye): 1.4225
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 952.4919
Zero-point vibrational energy (Hartree): 0.187266
Internal energy at 0 K (Hartree): -387.089588
Internal energy at 298.15 K (Hartree): -387.082836
Enthalpy at 298.15 K (Hartree): -387.081892
Free energy at 298.15 K (Hartree): -387.120938
Heat capacity at 298.15 K (cal/mol K): 28.651
Atomization energy at 0 K (kcal/mol): -2037.8712455131
Atomization energy at 298.15 K (kcal/mol): -2052.2989324411
Atomization enthalpy at 298.15 K (kcal/mol): -2064.153832469
Atomization free energy at 298.15 K (kcal/mol): -1894.9177927141