Molecule SMILES: OCCC1CCC1CO
Rotational constants A, B, C (GHz): 2.96024, 0.77806, 0.66041
Dipole moment mu (Debye): 1.2865
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1731.2389
Zero-point vibrational energy (Hartree): 0.204895
Internal energy at 0 K (Hartree): -425.402067
Internal energy at 298.15 K (Hartree): -425.391569
Enthalpy at 298.15 K (Hartree): -425.390625
Free energy at 298.15 K (Hartree): -425.438217
Heat capacity at 298.15 K (cal/mol K): 37.932
Atomization energy at 0 K (kcal/mol): -2096.9361576471
Atomization energy at 298.15 K (kcal/mol): -2110.78967384
Atomization enthalpy at 298.15 K (kcal/mol): -2123.830565878
Atomization free energy at 298.15 K (kcal/mol): -1943.3677626041