Molecule SMILES: O=C1OC=C(O1)C1CO1
Rotational constants A, B, C (GHz): 4.35367, 1.1117, 0.9402
Dipole moment mu (Debye): 4.6216
Isotropic polarizability alpha (Bohr^3): 61.5
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0137
HOMO-LUMO gap (Hartree): 0.2359
Electronic spatial extent r2 (Bohr^2): 1164.6024
Zero-point vibrational energy (Hartree): 0.089091
Internal energy at 0 K (Hartree): -493.717494
Internal energy at 298.15 K (Hartree): -493.710378
Enthalpy at 298.15 K (Hartree): -493.709434
Free energy at 298.15 K (Hartree): -493.749846
Heat capacity at 298.15 K (cal/mol K): 25.776
Atomization energy at 0 K (kcal/mol): -1395.7218330341
Atomization energy at 298.15 K (kcal/mol): -1402.810802207
Atomization enthalpy at 298.15 K (kcal/mol): -1409.921734195
Atomization free energy at 298.15 K (kcal/mol): -1306.112920325