Molecule SMILES: OCC12OC1CCC=C2
Rotational constants A, B, C (GHz): 3.26678, 1.2781, 1.04547
Dipole moment mu (Debye): 2.2821
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1179.6871
Zero-point vibrational energy (Hartree): 0.160122
Internal energy at 0 K (Hartree): -423.016882
Internal energy at 298.15 K (Hartree): -423.008588
Enthalpy at 298.15 K (Hartree): -423.007643
Free energy at 298.15 K (Hartree): -423.049995
Heat capacity at 298.15 K (cal/mol K): 31.82
Atomization energy at 0 K (kcal/mol): -1855.9143433101
Atomization energy at 298.15 K (kcal/mol): -1867.596678363
Atomization enthalpy at 298.15 K (kcal/mol): -1878.264958872
Atomization free energy at 298.15 K (kcal/mol): -1727.182126978