Molecule SMILES: CCCC12COC1C2O
Rotational constants A, B, C (GHz): 3.21582, 0.93065, 0.84691
Dipole moment mu (Debye): 1.8401
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1468.9858
Zero-point vibrational energy (Hartree): 0.181418
Internal energy at 0 K (Hartree): -424.180416
Internal energy at 298.15 K (Hartree): -424.171014
Enthalpy at 298.15 K (Hartree): -424.17007
Free energy at 298.15 K (Hartree): -424.215117
Heat capacity at 298.15 K (cal/mol K): 35.022
Atomization energy at 0 K (kcal/mol): -1958.1907802021
Atomization energy at 298.15 K (kcal/mol): -1970.9549407711
Atomization enthalpy at 298.15 K (kcal/mol): -1982.8098407991
Atomization free energy at 298.15 K (kcal/mol): -1817.0840863901