Molecule SMILES: c1c(c([nH]n1)CC#N)N
Rotational constants A, B, C (GHz): 3.17763, 1.27199, 0.97615
Dipole moment mu (Debye): 1.9765
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1150.7029
Zero-point vibrational energy (Hartree): 0.114851
Internal energy at 0 K (Hartree): -413.014816
Internal energy at 298.15 K (Hartree): -413.006453
Enthalpy at 298.15 K (Hartree): -413.005509
Free energy at 298.15 K (Hartree): -413.048453
Heat capacity at 298.15 K (cal/mol K): 30.204
Atomization energy at 0 K (kcal/mol): -1533.552929866
Atomization energy at 298.15 K (kcal/mol): -1541.6365008041
Atomization enthalpy at 298.15 K (kcal/mol): -1549.933424802
Atomization free energy at 298.15 K (kcal/mol): -1431.171071462