Molecule SMILES: OCC12C3C1C1OC3C21
Rotational constants A, B, C (GHz): 4.77572, 1.2389, 1.22364
Dipole moment mu (Debye): 3.0205
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1042.7775
Zero-point vibrational energy (Hartree): 0.136393
Internal energy at 0 K (Hartree): -421.729417
Internal energy at 298.15 K (Hartree): -421.7223
Enthalpy at 298.15 K (Hartree): -421.721356
Free energy at 298.15 K (Hartree): -421.761177
Heat capacity at 298.15 K (cal/mol K): 28.048
Atomization energy at 0 K (kcal/mol): -1675.8700885391
Atomization energy at 298.15 K (kcal/mol): -1686.5138961971
Atomization enthalpy at 298.15 K (kcal/mol): -1695.996812205
Atomization free energy at 298.15 K (kcal/mol): -1559.6598143021