Molecule SMILES: ON=C1COC2COC12
Rotational constants A, B, C (GHz): 3.47575, 1.30283, 1.06499
Dipole moment mu (Debye): 0.7988
Isotropic polarizability alpha (Bohr^3): 68.52
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1104.0153
Zero-point vibrational energy (Hartree): 0.124573
Internal energy at 0 K (Hartree): -474.95343
Internal energy at 298.15 K (Hartree): -474.945784
Enthalpy at 298.15 K (Hartree): -474.94484
Free energy at 298.15 K (Hartree): -474.986019
Heat capacity at 298.15 K (cal/mol K): 28.574
Atomization energy at 0 K (kcal/mol): -1531.1602380491
Atomization energy at 298.15 K (kcal/mol): -1540.582285684
Atomization enthalpy at 298.15 K (kcal/mol): -1549.472205687
Atomization free energy at 298.15 K (kcal/mol): -1421.591519068