Molecule SMILES: C1C2(CO1)COCO2
Rotational constants A, B, C (GHz): 4.83678, 1.58659, 1.49047
Dipole moment mu (Debye): 1.3935
Isotropic polarizability alpha (Bohr^3): 60.01
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.062
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 871.1309
Zero-point vibrational energy (Hartree): 0.131336
Internal energy at 0 K (Hartree): -420.84623
Internal energy at 298.15 K (Hartree): -420.83927
Enthalpy at 298.15 K (Hartree): -420.838325
Free energy at 298.15 K (Hartree): -420.878122
Heat capacity at 298.15 K (cal/mol K): 25.241
Atomization energy at 0 K (kcal/mol): -1516.3434955411
Atomization energy at 298.15 K (kcal/mol): -1526.19601435
Atomization enthalpy at 298.15 K (kcal/mol): -1535.085934353
Atomization free energy at 298.15 K (kcal/mol): -1409.087147225