Molecule SMILES: NC1=C(NN=C1)C1CN1
Rotational constants A, B, C (GHz): 2.89895, 1.41241, 1.00329
Dipole moment mu (Debye): 2.4008
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.1999
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1150.9657
Zero-point vibrational energy (Hartree): 0.139295
Internal energy at 0 K (Hartree): -414.168508
Internal energy at 298.15 K (Hartree): -414.160349
Enthalpy at 298.15 K (Hartree): -414.159405
Free energy at 298.15 K (Hartree): -414.201557
Heat capacity at 298.15 K (cal/mol K): 30.614
Atomization energy at 0 K (kcal/mol): -1629.65342318
Atomization energy at 298.15 K (kcal/mol): -1639.642111442
Atomization enthalpy at 298.15 K (kcal/mol): -1649.12502745
Atomization free energy at 298.15 K (kcal/mol): -1513.531627712