Molecule SMILES: C1OC2COC3C1C23
Rotational constants A, B, C (GHz): 3.34482, 2.807, 2.20699
Dipole moment mu (Debye): 1.7234
Isotropic polarizability alpha (Bohr^3): 62.22
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3195
Electronic spatial extent r2 (Bohr^2): 685.7536
Zero-point vibrational energy (Hartree): 0.133734
Internal energy at 0 K (Hartree): -383.725728
Internal energy at 298.15 K (Hartree): -383.720068
Enthalpy at 298.15 K (Hartree): -383.719124
Free energy at 298.15 K (Hartree): -383.755334
Heat capacity at 298.15 K (cal/mol K): 23.048
Atomization energy at 0 K (kcal/mol): -1577.403258786
Atomization energy at 298.15 K (kcal/mol): -1588.072166804
Atomization enthalpy at 298.15 K (kcal/mol): -1596.962714316
Atomization free energy at 298.15 K (kcal/mol): -1468.968448568