Molecule SMILES: OCC12OC3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.49853, 1.53975, 1.3377
Dipole moment mu (Debye): 2.291
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): -0.0013
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 975.27
Zero-point vibrational energy (Hartree): 0.136383
Internal energy at 0 K (Hartree): -421.774258
Internal energy at 298.15 K (Hartree): -421.767091
Enthalpy at 298.15 K (Hartree): -421.766147
Free energy at 298.15 K (Hartree): -421.805714
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1704.008219608
Atomization energy at 298.15 K (kcal/mol): -1714.620651816
Atomization enthalpy at 298.15 K (kcal/mol): -1724.103567824
Atomization free energy at 298.15 K (kcal/mol): -1587.607182635