Molecule SMILES: CCCC12OCC1C2O
Rotational constants A, B, C (GHz): 3.12024, 0.9809, 0.89604
Dipole moment mu (Debye): 1.7164
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1423.8098
Zero-point vibrational energy (Hartree): 0.181497
Internal energy at 0 K (Hartree): -424.185232
Internal energy at 298.15 K (Hartree): -424.17587
Enthalpy at 298.15 K (Hartree): -424.174926
Free energy at 298.15 K (Hartree): -424.219739
Heat capacity at 298.15 K (cal/mol K): 35.052
Atomization energy at 0 K (kcal/mol): -1961.2128635461
Atomization energy at 298.15 K (kcal/mol): -1974.002124475
Atomization enthalpy at 298.15 K (kcal/mol): -1985.8570245031
Atomization free energy at 298.15 K (kcal/mol): -1819.984432988