Molecule SMILES: COCC1(O)CC2OC12
Rotational constants A, B, C (GHz): 3.3523, 1.06375, 0.97413
Dipole moment mu (Debye): 1.447
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1284.5942
Zero-point vibrational energy (Hartree): 0.157157
Internal energy at 0 K (Hartree): -460.104254
Internal energy at 298.15 K (Hartree): -460.095233
Enthalpy at 298.15 K (Hartree): -460.094289
Free energy at 298.15 K (Hartree): -460.138251
Heat capacity at 298.15 K (cal/mol K): 33.545
Atomization energy at 0 K (kcal/mol): -1774.0652068951
Atomization energy at 298.15 K (kcal/mol): -1785.2907153961
Atomization enthalpy at 298.15 K (kcal/mol): -1795.9596234141
Atomization free energy at 298.15 K (kcal/mol): -1645.631684847