Molecule SMILES: CCCC1OC2COC12
Rotational constants A, B, C (GHz): 3.6519, 0.93166, 0.88019
Dipole moment mu (Debye): 1.065
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1438.9569
Zero-point vibrational energy (Hartree): 0.182186
Internal energy at 0 K (Hartree): -424.187762
Internal energy at 298.15 K (Hartree): -424.178881
Enthalpy at 298.15 K (Hartree): -424.177937
Free energy at 298.15 K (Hartree): -424.222132
Heat capacity at 298.15 K (cal/mol K): 32.901
Atomization energy at 0 K (kcal/mol): -1962.8004613161
Atomization energy at 298.15 K (kcal/mol): -1975.891554074
Atomization enthalpy at 298.15 K (kcal/mol): -1987.746454102
Atomization free energy at 298.15 K (kcal/mol): -1821.486062025