Molecule SMILES: C1OC1C1CCCO1
Rotational constants A, B, C (GHz): 4.20554, 1.61285, 1.46583
Dipole moment mu (Debye): 1.3969
Isotropic polarizability alpha (Bohr^3): 67.04
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 920.8077
Zero-point vibrational energy (Hartree): 0.155298
Internal energy at 0 K (Hartree): -384.922679
Internal energy at 298.15 K (Hartree): -384.91535
Enthalpy at 298.15 K (Hartree): -384.914406
Free energy at 298.15 K (Hartree): -384.954901
Heat capacity at 298.15 K (cal/mol K): 27.211
Atomization energy at 0 K (kcal/mol): -1700.6491639311
Atomization energy at 298.15 K (kcal/mol): -1712.0478649161
Atomization enthalpy at 298.15 K (kcal/mol): -1722.124404438
Atomization free energy at 298.15 K (kcal/mol): -1580.484955485