Molecule SMILES: c1c(n(nn1)CC#N)N
Rotational constants A, B, C (GHz): 3.25659, 1.33328, 1.04193
Dipole moment mu (Debye): 3.4681
Isotropic polarizability alpha (Bohr^3): 68.32
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1088.1714
Zero-point vibrational energy (Hartree): 0.102583
Internal energy at 0 K (Hartree): -429.046346
Internal energy at 298.15 K (Hartree): -429.038369
Enthalpy at 298.15 K (Hartree): -429.037425
Free energy at 298.15 K (Hartree): -429.079475
Heat capacity at 298.15 K (cal/mol K): 28.587
Atomization energy at 0 K (kcal/mol): -1404.734117292
Atomization energy at 298.15 K (kcal/mol): -1412.170726451
Atomization enthalpy at 298.15 K (kcal/mol): -1419.874654444
Atomization free energy at 298.15 K (kcal/mol): -1308.410858283