Molecule SMILES: OCCCC1CCCO1
Rotational constants A, B, C (GHz): 4.92227, 0.63042, 0.58466
Dipole moment mu (Debye): 2.3583
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1937.0963
Zero-point vibrational energy (Hartree): 0.205902
Internal energy at 0 K (Hartree): -425.432958
Internal energy at 298.15 K (Hartree): -425.422815
Enthalpy at 298.15 K (Hartree): -425.421871
Free energy at 298.15 K (Hartree): -425.46974
Heat capacity at 298.15 K (cal/mol K): 36.08
Atomization energy at 0 K (kcal/mol): -2116.3205381661
Atomization energy at 298.15 K (kcal/mol): -2130.3968200541
Atomization enthalpy at 298.15 K (kcal/mol): -2143.437712092
Atomization free energy at 298.15 K (kcal/mol): -1963.1487288111