Molecule SMILES: c1cnc(cc1N)C=O
Rotational constants A, B, C (GHz): 3.81473, 1.15035, 0.88429
Dipole moment mu (Debye): 6.7266
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1788
Electronic spatial extent r2 (Bohr^2): 1229.652
Zero-point vibrational energy (Hartree): 0.114329
Internal energy at 0 K (Hartree): -416.877607
Internal energy at 298.15 K (Hartree): -416.869949
Enthalpy at 298.15 K (Hartree): -416.869004
Free energy at 298.15 K (Hartree): -416.909823
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1608.3281573241
Atomization energy at 298.15 K (kcal/mol): -1616.8547496161
Atomization enthalpy at 298.15 K (kcal/mol): -1625.151046105
Atomization free energy at 298.15 K (kcal/mol): -1505.414798797