Molecule SMILES: O=C1COC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.06217, 1.54241, 1.20217
Dipole moment mu (Debye): 1.9274
Isotropic polarizability alpha (Bohr^3): 59.0
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 972.739
Zero-point vibrational energy (Hartree): 0.08908
Internal energy at 0 K (Hartree): -493.719257
Internal energy at 298.15 K (Hartree): -493.712157
Enthalpy at 298.15 K (Hartree): -493.711212
Free energy at 298.15 K (Hartree): -493.75125
Heat capacity at 298.15 K (cal/mol K): 26.023
Atomization energy at 0 K (kcal/mol): -1396.8281314011
Atomization energy at 298.15 K (kcal/mol): -1403.927140718
Atomization enthalpy at 298.15 K (kcal/mol): -1411.037445197
Atomization free energy at 298.15 K (kcal/mol): -1306.9939429611