Molecule SMILES: c1nnnn1C(=O)C#N
Rotational constants A, B, C (GHz): 3.8393, 1.33967, 0.99313
Dipole moment mu (Debye): 2.9476
Isotropic polarizability alpha (Bohr^3): 60.03
HOMO energy (Hartree): -0.3286
LUMO energy (Hartree): -0.1347
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1039.6996
Zero-point vibrational energy (Hartree): 0.05439
Internal energy at 0 K (Hartree): -463.769844
Internal energy at 298.15 K (Hartree): -463.762855
Enthalpy at 298.15 K (Hartree): -463.76191
Free energy at 298.15 K (Hartree): -463.802154
Heat capacity at 298.15 K (cal/mol K): 23.729
Atomization energy at 0 K (kcal/mol): -1095.236010839
Atomization energy at 298.15 K (kcal/mol): -1099.737760405
Atomization enthalpy at 298.15 K (kcal/mol): -1105.069076869
Atomization free energy at 298.15 K (kcal/mol): -1024.884721831