Molecule SMILES: O=C1C2C3OC1COC23
Rotational constants A, B, C (GHz): 2.62205, 1.9484, 1.79907
Dipole moment mu (Debye): 2.1623
Isotropic polarizability alpha (Bohr^3): 63.7
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 833.8964
Zero-point vibrational energy (Hartree): 0.114649
Internal energy at 0 K (Hartree): -457.755293
Internal energy at 298.15 K (Hartree): -457.74902
Enthalpy at 298.15 K (Hartree): -457.748076
Free energy at 298.15 K (Hartree): -457.785913
Heat capacity at 298.15 K (cal/mol K): 25.25
Atomization energy at 0 K (kcal/mol): -1555.7742785741
Atomization energy at 298.15 K (kcal/mol): -1565.169970831
Atomization enthalpy at 298.15 K (kcal/mol): -1573.4668948291
Atomization free energy at 298.15 K (kcal/mol): -1451.963582177