Molecule SMILES: Cn1c(cc(n1)C#N)N
Rotational constants A, B, C (GHz): 3.99514, 1.1101, 0.87501
Dipole moment mu (Debye): 7.673
Isotropic polarizability alpha (Bohr^3): 77.05
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2133
Electronic spatial extent r2 (Bohr^2): 1250.7655
Zero-point vibrational energy (Hartree): 0.114281
Internal energy at 0 K (Hartree): -413.023792
Internal energy at 298.15 K (Hartree): -413.015281
Enthalpy at 298.15 K (Hartree): -413.014337
Free energy at 298.15 K (Hartree): -413.057126
Heat capacity at 298.15 K (cal/mol K): 30.514
Atomization energy at 0 K (kcal/mol): -1539.18545065
Atomization energy at 298.15 K (kcal/mol): -1547.176150256
Atomization enthalpy at 298.15 K (kcal/mol): -1555.473074254
Atomization free energy at 298.15 K (kcal/mol): -1436.613457019