Molecule SMILES: c1cnc(c(=O)[nH]1)C=O
Rotational constants A, B, C (GHz): 2.80829, 1.5736, 1.0085
Dipole moment mu (Debye): 6.2858
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0995
HOMO-LUMO gap (Hartree): 0.1428
Electronic spatial extent r2 (Bohr^2): 1068.3583
Zero-point vibrational energy (Hartree): 0.090596
Internal energy at 0 K (Hartree): -452.804755
Internal energy at 298.15 K (Hartree): -452.797545
Enthalpy at 298.15 K (Hartree): -452.796601
Free energy at 298.15 K (Hartree): -452.836904
Heat capacity at 298.15 K (cal/mol K): 26.279
Atomization energy at 0 K (kcal/mol): -1426.279638807
Atomization energy at 298.15 K (kcal/mol): -1433.309622134
Atomization enthalpy at 298.15 K (kcal/mol): -1440.420554122
Atomization free energy at 298.15 K (kcal/mol): -1336.4391752771