Molecule SMILES: CC(=O)n1c(=O)[nH]nn1
Rotational constants A, B, C (GHz): 2.87932, 1.63873, 1.0511
Dipole moment mu (Debye): 2.9428
Isotropic polarizability alpha (Bohr^3): 61.79
HOMO energy (Hartree): -0.2732
LUMO energy (Hartree): -0.0615
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1040.9095
Zero-point vibrational energy (Hartree): 0.088652
Internal energy at 0 K (Hartree): -486.085684
Internal energy at 298.15 K (Hartree): -486.077755
Enthalpy at 298.15 K (Hartree): -486.076811
Free energy at 298.15 K (Hartree): -486.11881
Heat capacity at 298.15 K (cal/mol K): 27.837
Atomization energy at 0 K (kcal/mol): -1305.014152066
Atomization energy at 298.15 K (kcal/mol): -1311.591701404
Atomization enthalpy at 298.15 K (kcal/mol): -1318.702633392
Atomization free energy at 298.15 K (kcal/mol): -1215.170550991