Molecule SMILES: c1nc(nn1CC#N)N
Rotational constants A, B, C (GHz): 4.13644, 1.00307, 0.90495
Dipole moment mu (Debye): 4.1625
Isotropic polarizability alpha (Bohr^3): 68.93
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1249.4286
Zero-point vibrational energy (Hartree): 0.103347
Internal energy at 0 K (Hartree): -429.078265
Internal energy at 298.15 K (Hartree): -429.070324
Enthalpy at 298.15 K (Hartree): -429.06938
Free energy at 298.15 K (Hartree): -429.111756
Heat capacity at 298.15 K (cal/mol K): 28.483
Atomization energy at 0 K (kcal/mol): -1424.763577063
Atomization energy at 298.15 K (kcal/mol): -1432.222776546
Atomization enthalpy at 298.15 K (kcal/mol): -1439.926704539
Atomization free energy at 298.15 K (kcal/mol): -1328.667476312