Molecule SMILES: C1COC1(CO)CO
Rotational constants A, B, C (GHz): 2.96727, 1.72095, 1.38027
Dipole moment mu (Debye): 2.0301
Isotropic polarizability alpha (Bohr^3): 62.97
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0631
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 955.8496
Zero-point vibrational energy (Hartree): 0.153334
Internal energy at 0 K (Hartree): -422.047092
Internal energy at 298.15 K (Hartree): -422.038565
Enthalpy at 298.15 K (Hartree): -422.037621
Free energy at 298.15 K (Hartree): -422.080723
Heat capacity at 298.15 K (cal/mol K): 30.955
Atomization energy at 0 K (kcal/mol): -1642.0435883851
Atomization energy at 298.15 K (kcal/mol): -1652.6899060791
Atomization enthalpy at 298.15 K (kcal/mol): -1662.766445601
Atomization free energy at 298.15 K (kcal/mol): -1522.507516448