Molecule SMILES: c1c2c(no1)COCO2
Rotational constants A, B, C (GHz): 3.70156, 1.60402, 1.15437
Dipole moment mu (Debye): 2.3669
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 971.2618
Zero-point vibrational energy (Hartree): 0.103575
Internal energy at 0 K (Hartree): -473.801185
Internal energy at 298.15 K (Hartree): -473.794844
Enthalpy at 298.15 K (Hartree): -473.7939
Free energy at 298.15 K (Hartree): -473.832046
Heat capacity at 298.15 K (cal/mol K): 24.638
Atomization energy at 0 K (kcal/mol): -1435.967750258
Atomization energy at 298.15 K (kcal/mol): -1444.4315916501
Atomization enthalpy at 298.15 K (kcal/mol): -1452.1355196431
Atomization free energy at 298.15 K (kcal/mol): -1338.6856574971