Molecule SMILES: c1c(nn(n1)CC#N)N
Rotational constants A, B, C (GHz): 4.00797, 1.01953, 0.9192
Dipole moment mu (Debye): 3.2816
Isotropic polarizability alpha (Bohr^3): 69.7
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1240.9042
Zero-point vibrational energy (Hartree): 0.103113
Internal energy at 0 K (Hartree): -429.054841
Internal energy at 298.15 K (Hartree): -429.046846
Enthalpy at 298.15 K (Hartree): -429.045902
Free energy at 298.15 K (Hartree): -429.088463
Heat capacity at 298.15 K (cal/mol K): 28.511
Atomization energy at 0 K (kcal/mol): -1410.064806247
Atomization energy at 298.15 K (kcal/mol): -1417.490120244
Atomization enthalpy at 298.15 K (kcal/mol): -1425.194048237
Atomization free energy at 298.15 K (kcal/mol): -1314.050909175