Molecule SMILES: c1c(c(=O)[nH]cn1)N
Rotational constants A, B, C (GHz): 3.48829, 2.35574, 1.40766
Dipole moment mu (Debye): 0.9873
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 805.6183
Zero-point vibrational energy (Hartree): 0.099044
Internal energy at 0 K (Hartree): -394.852834
Internal energy at 298.15 K (Hartree): -394.846419
Enthalpy at 298.15 K (Hartree): -394.845475
Free energy at 298.15 K (Hartree): -394.883134
Heat capacity at 298.15 K (cal/mol K): 24.892
Atomization energy at 0 K (kcal/mol): -1348.026756471
Atomization energy at 298.15 K (kcal/mol): -1355.554981944
Atomization enthalpy at 298.15 K (kcal/mol): -1362.666541441
Atomization free energy at 298.15 K (kcal/mol): -1259.415583072