Molecule SMILES: c1cn(c(=O)cn1)C=O
Rotational constants A, B, C (GHz): 2.86379, 1.63518, 1.04086
Dipole moment mu (Debye): 1.5076
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0993
HOMO-LUMO gap (Hartree): 0.1551
Electronic spatial extent r2 (Bohr^2): 1036.2879
Zero-point vibrational energy (Hartree): 0.090804
Internal energy at 0 K (Hartree): -452.813964
Internal energy at 298.15 K (Hartree): -452.806977
Enthalpy at 298.15 K (Hartree): -452.806033
Free energy at 298.15 K (Hartree): -452.845718
Heat capacity at 298.15 K (cal/mol K): 25.747
Atomization energy at 0 K (kcal/mol): -1432.058369188
Atomization energy at 298.15 K (kcal/mol): -1439.2282870221
Atomization enthalpy at 298.15 K (kcal/mol): -1446.33921901
Atomization free energy at 298.15 K (kcal/mol): -1341.970039603