Molecule SMILES: C(CCCO)CCO
Rotational constants A, B, C (GHz): 12.07992, 0.47933, 0.46907
Dipole moment mu (Debye): 0.0001
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3422
Electronic spatial extent r2 (Bohr^2): 2286.101
Zero-point vibrational energy (Hartree): 0.198546
Internal energy at 0 K (Hartree): -387.334843
Internal energy at 298.15 K (Hartree): -387.324158
Enthalpy at 298.15 K (Hartree): -387.323214
Free energy at 298.15 K (Hartree): -387.371478
Heat capacity at 298.15 K (cal/mol K): 36.59
Atomization energy at 0 K (kcal/mol): -1958.600543579
Atomization energy at 298.15 K (kcal/mol): -1971.447535336
Atomization enthalpy at 298.15 K (kcal/mol): -1983.896058878
Atomization free energy at 298.15 K (kcal/mol): -1814.4636088061