Molecule SMILES: c1c(onc1N)C#N
Rotational constants A, B, C (GHz): 7.63955, 1.31077, 1.1201
Dipole moment mu (Debye): 5.2614
Isotropic polarizability alpha (Bohr^3): 61.81
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0649
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 955.192
Zero-point vibrational energy (Hartree): 0.073548
Internal energy at 0 K (Hartree): -393.58372
Internal energy at 298.15 K (Hartree): -393.577131
Enthalpy at 298.15 K (Hartree): -393.576187
Free energy at 298.15 K (Hartree): -393.614462
Heat capacity at 298.15 K (cal/mol K): 24.106
Atomization energy at 0 K (kcal/mol): -1179.497919359
Atomization energy at 298.15 K (kcal/mol): -1185.139852778
Atomization enthalpy at 298.15 K (kcal/mol): -1191.065420265
Atomization free energy at 298.15 K (kcal/mol): -1104.53506671