Molecule SMILES: CCCC12OC3C1OC23
Rotational constants A, B, C (GHz): 3.92307, 1.01439, 0.92801
Dipole moment mu (Debye): 0.6354
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.2969
Electronic spatial extent r2 (Bohr^2): 1330.9769
Zero-point vibrational energy (Hartree): 0.157084
Internal energy at 0 K (Hartree): -422.916021
Internal energy at 298.15 K (Hartree): -422.90767
Enthalpy at 298.15 K (Hartree): -422.906725
Free energy at 298.15 K (Hartree): -422.949634
Heat capacity at 298.15 K (cal/mol K): 31.6
Atomization energy at 0 K (kcal/mol): -1792.6231580611
Atomization energy at 298.15 K (kcal/mol): -1804.269725101
Atomization enthalpy at 298.15 K (kcal/mol): -1814.93800561
Atomization free energy at 298.15 K (kcal/mol): -1664.204696229