Molecule SMILES: CC12OC1CC2OC=O
Rotational constants A, B, C (GHz): 3.2268, 1.0474, 0.90881
Dipole moment mu (Debye): 5.0629
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2668
Electronic spatial extent r2 (Bohr^2): 1294.7167
Zero-point vibrational energy (Hartree): 0.133459
Internal energy at 0 K (Hartree): -458.947795
Internal energy at 298.15 K (Hartree): -458.939073
Enthalpy at 298.15 K (Hartree): -458.938129
Free energy at 298.15 K (Hartree): -458.982182
Heat capacity at 298.15 K (cal/mol K): 31.238
Atomization energy at 0 K (kcal/mol): -1676.2283961781
Atomization energy at 298.15 K (kcal/mol): -1685.864424382
Atomization enthalpy at 298.15 K (kcal/mol): -1695.34734039
Atomization free energy at 298.15 K (kcal/mol): -1561.4105644121