Molecule SMILES: CCCCC1OCCO1
Rotational constants A, B, C (GHz): 5.10413, 0.64581, 0.59767
Dipole moment mu (Debye): 0.9944
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0908
HOMO-LUMO gap (Hartree): 0.3434
Electronic spatial extent r2 (Bohr^2): 1944.2086
Zero-point vibrational energy (Hartree): 0.20556
Internal energy at 0 K (Hartree): -425.438816
Internal energy at 298.15 K (Hartree): -425.428671
Enthalpy at 298.15 K (Hartree): -425.427727
Free energy at 298.15 K (Hartree): -425.476033
Heat capacity at 298.15 K (cal/mol K): 35.612
Atomization energy at 0 K (kcal/mol): -2119.996485888
Atomization energy at 298.15 K (kcal/mol): -2134.0715127581
Atomization enthalpy at 298.15 K (kcal/mol): -2147.112404796
Atomization free energy at 298.15 K (kcal/mol): -1967.097642948