Molecule SMILES: CCCC12OC1C1OC21
Rotational constants A, B, C (GHz): 4.21809, 0.94583, 0.88497
Dipole moment mu (Debye): 3.1663
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0454
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1384.4361
Zero-point vibrational energy (Hartree): 0.156884
Internal energy at 0 K (Hartree): -422.934322
Internal energy at 298.15 K (Hartree): -422.925762
Enthalpy at 298.15 K (Hartree): -422.924818
Free energy at 298.15 K (Hartree): -422.968087
Heat capacity at 298.15 K (cal/mol K): 32.336
Atomization energy at 0 K (kcal/mol): -1804.1072002701
Atomization energy at 298.15 K (kcal/mol): -1815.6226179291
Atomization enthalpy at 298.15 K (kcal/mol): -1826.2915259471
Atomization free energy at 298.15 K (kcal/mol): -1675.7841198061