Molecule SMILES: CCCC1OCCO1
Rotational constants A, B, C (GHz): 5.7303, 1.03154, 0.92566
Dipole moment mu (Debye): 1.0283
Isotropic polarizability alpha (Bohr^3): 71.97
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0911
HOMO-LUMO gap (Hartree): 0.3435
Electronic spatial extent r2 (Bohr^2): 1308.9181
Zero-point vibrational energy (Hartree): 0.177132
Internal energy at 0 K (Hartree): -386.150315
Internal energy at 298.15 K (Hartree): -386.141541
Enthalpy at 298.15 K (Hartree): -386.140597
Free energy at 298.15 K (Hartree): -386.184922
Heat capacity at 298.15 K (cal/mol K): 30.774
Atomization energy at 0 K (kcal/mol): -1843.150182741
Atomization energy at 298.15 K (kcal/mol): -1855.4192387091
Atomization enthalpy at 298.15 K (kcal/mol): -1866.681770241
Atomization free energy at 298.15 K (kcal/mol): -1711.111621488