Molecule SMILES: COCC1CC1CCO
Rotational constants A, B, C (GHz): 3.50926, 0.60921, 0.55298
Dipole moment mu (Debye): 1.019
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3273
Electronic spatial extent r2 (Bohr^2): 2052.1806
Zero-point vibrational energy (Hartree): 0.203802
Internal energy at 0 K (Hartree): -425.392682
Internal energy at 298.15 K (Hartree): -425.381726
Enthalpy at 298.15 K (Hartree): -425.380782
Free energy at 298.15 K (Hartree): -425.430053
Heat capacity at 298.15 K (cal/mol K): 38.381
Atomization energy at 0 K (kcal/mol): -2091.0469856821
Atomization energy at 298.15 K (kcal/mol): -2104.6131027531
Atomization enthalpy at 298.15 K (kcal/mol): -2117.653994791
Atomization free energy at 298.15 K (kcal/mol): -1938.244779128