Molecule SMILES: C(#N)c1nc(=O)onn1
Rotational constants A, B, C (GHz): 3.86219, 1.30462, 0.9752
Dipole moment mu (Debye): 1.1922
Isotropic polarizability alpha (Bohr^3): 59.5
HOMO energy (Hartree): -0.3173
LUMO energy (Hartree): -0.172
HOMO-LUMO gap (Hartree): 0.1453
Electronic spatial extent r2 (Bohr^2): 1045.1598
Zero-point vibrational energy (Hartree): 0.040766
Internal energy at 0 K (Hartree): -483.621805
Internal energy at 298.15 K (Hartree): -483.614729
Enthalpy at 298.15 K (Hartree): -483.613785
Free energy at 298.15 K (Hartree): -483.654708
Heat capacity at 298.15 K (cal/mol K): 24.069
Atomization energy at 0 K (kcal/mol): -1014.611144483
Atomization energy at 298.15 K (kcal/mol): -1018.169748022
Atomization enthalpy at 298.15 K (kcal/mol): -1022.90869599
Atomization free energy at 298.15 K (kcal/mol): -951.3695324451