Molecule SMILES: Cn1cncc1NC=O
Rotational constants A, B, C (GHz): 3.12117, 1.31164, 0.92899
Dipole moment mu (Debye): 6.9068
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1195.0201
Zero-point vibrational energy (Hartree): 0.125635
Internal energy at 0 K (Hartree): -434.120439
Internal energy at 298.15 K (Hartree): -434.111966
Enthalpy at 298.15 K (Hartree): -434.111022
Free energy at 298.15 K (Hartree): -434.154478
Heat capacity at 298.15 K (cal/mol K): 30.021
Atomization energy at 0 K (kcal/mol): -1611.760631554
Atomization energy at 298.15 K (kcal/mol): -1620.663729246
Atomization enthalpy at 298.15 K (kcal/mol): -1629.553649249
Atomization free energy at 298.15 K (kcal/mol): -1502.997634129