Molecule SMILES: C(=O)n1c(=O)onn1
Rotational constants A, B, C (GHz): 3.92152, 2.06053, 1.35077
Dipole moment mu (Debye): 0.7355
Isotropic polarizability alpha (Bohr^3): 47.32
HOMO energy (Hartree): -0.3175
LUMO energy (Hartree): -0.096
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 780.7822
Zero-point vibrational energy (Hartree): 0.047857
Internal energy at 0 K (Hartree): -466.641065
Internal energy at 298.15 K (Hartree): -466.634905
Enthalpy at 298.15 K (Hartree): -466.633961
Free energy at 298.15 K (Hartree): -466.671816
Heat capacity at 298.15 K (cal/mol K): 21.031
Atomization energy at 0 K (kcal/mol): -942.473337352
Atomization energy at 298.15 K (kcal/mol): -946.606111626
Atomization enthalpy at 298.15 K (kcal/mol): -951.345687103
Atomization free energy at 298.15 K (kcal/mol): -880.375046712