Molecule SMILES: OC1C2COCC1O2
Rotational constants A, B, C (GHz): 2.7709, 2.4489, 2.20772
Dipole moment mu (Debye): 2.4703
Isotropic polarizability alpha (Bohr^3): 59.85
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 734.4998
Zero-point vibrational energy (Hartree): 0.131581
Internal energy at 0 K (Hartree): -420.843231
Internal energy at 298.15 K (Hartree): -420.836341
Enthalpy at 298.15 K (Hartree): -420.835397
Free energy at 298.15 K (Hartree): -420.874179
Heat capacity at 298.15 K (cal/mol K): 26.073
Atomization energy at 0 K (kcal/mol): -1514.4615960501
Atomization energy at 298.15 K (kcal/mol): -1524.3580404891
Atomization enthalpy at 298.15 K (kcal/mol): -1533.248588001
Atomization free energy at 298.15 K (kcal/mol): -1406.6128792381