Molecule SMILES: Cc1c(nn[nH]1)CC#N
Rotational constants A, B, C (GHz): 3.10876, 1.26961, 0.96369
Dipole moment mu (Debye): 3.9719
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 1164.1378
Zero-point vibrational energy (Hartree): 0.113661
Internal energy at 0 K (Hartree): -413.012415
Internal energy at 298.15 K (Hartree): -413.004042
Enthalpy at 298.15 K (Hartree): -413.003098
Free energy at 298.15 K (Hartree): -413.046588
Heat capacity at 298.15 K (cal/mol K): 29.223
Atomization energy at 0 K (kcal/mol): -1532.046280757
Atomization energy at 298.15 K (kcal/mol): -1540.1235766051
Atomization enthalpy at 298.15 K (kcal/mol): -1548.4205006031
Atomization free energy at 298.15 K (kcal/mol): -1430.0007671771