Molecule SMILES: c1[nH]c(c(n1)N)CC#N
Rotational constants A, B, C (GHz): 3.00102, 1.18722, 0.93544
Dipole moment mu (Debye): 2.2064
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1208.7699
Zero-point vibrational energy (Hartree): 0.114853
Internal energy at 0 K (Hartree): -413.039218
Internal energy at 298.15 K (Hartree): -413.030826
Enthalpy at 298.15 K (Hartree): -413.029882
Free energy at 298.15 K (Hartree): -413.073366
Heat capacity at 298.15 K (cal/mol K): 30.101
Atomization energy at 0 K (kcal/mol): -1548.865404484
Atomization energy at 298.15 K (kcal/mol): -1556.930777661
Atomization enthalpy at 298.15 K (kcal/mol): -1565.227701659
Atomization free energy at 298.15 K (kcal/mol): -1446.8042031791