Molecule SMILES: c1c2c(on1)COCO2
Rotational constants A, B, C (GHz): 3.71025, 1.60963, 1.15834
Dipole moment mu (Debye): 2.5759
Isotropic polarizability alpha (Bohr^3): 63.08
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 969.4792
Zero-point vibrational energy (Hartree): 0.103596
Internal energy at 0 K (Hartree): -473.799824
Internal energy at 298.15 K (Hartree): -473.793472
Enthalpy at 298.15 K (Hartree): -473.792528
Free energy at 298.15 K (Hartree): -473.830706
Heat capacity at 298.15 K (cal/mol K): 24.537
Atomization energy at 0 K (kcal/mol): -1435.1137105091
Atomization energy at 298.15 K (kcal/mol): -1443.570649302
Atomization enthalpy at 298.15 K (kcal/mol): -1451.274577295
Atomization free energy at 298.15 K (kcal/mol): -1337.844795437