Molecule SMILES: c1c(nc([nH]1)CC#N)N
Rotational constants A, B, C (GHz): 5.88889, 0.91932, 0.8008
Dipole moment mu (Debye): 2.0929
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.1944
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1340.0163
Zero-point vibrational energy (Hartree): 0.114591
Internal energy at 0 K (Hartree): -413.042731
Internal energy at 298.15 K (Hartree): -413.034366
Enthalpy at 298.15 K (Hartree): -413.033422
Free energy at 298.15 K (Hartree): -413.076774
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1551.069843601
Atomization energy at 298.15 K (kcal/mol): -1559.152159521
Atomization enthalpy at 298.15 K (kcal/mol): -1567.449083519
Atomization free energy at 298.15 K (kcal/mol): -1448.942753851