Molecule SMILES: c1c(noc1N)C#N
Rotational constants A, B, C (GHz): 7.65776, 1.30883, 1.11868
Dipole moment mu (Debye): 6.7373
Isotropic polarizability alpha (Bohr^3): 60.71
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 954.5444
Zero-point vibrational energy (Hartree): 0.073293
Internal energy at 0 K (Hartree): -393.58625
Internal energy at 298.15 K (Hartree): -393.579575
Enthalpy at 298.15 K (Hartree): -393.578631
Free energy at 298.15 K (Hartree): -393.617036
Heat capacity at 298.15 K (cal/mol K): 24.414
Atomization energy at 0 K (kcal/mol): -1181.085517129
Atomization energy at 298.15 K (kcal/mol): -1186.673484774
Atomization enthalpy at 298.15 K (kcal/mol): -1192.599052261
Atomization free energy at 298.15 K (kcal/mol): -1106.150274876