Molecule SMILES: NC1=C(NN=N1)C1CN1
Rotational constants A, B, C (GHz): 3.04137, 1.40541, 1.02192
Dipole moment mu (Debye): 2.9121
Isotropic polarizability alpha (Bohr^3): 71.74
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 1120.6087
Zero-point vibrational energy (Hartree): 0.127516
Internal energy at 0 K (Hartree): -430.212392
Internal energy at 298.15 K (Hartree): -430.204511
Enthalpy at 298.15 K (Hartree): -430.203567
Free energy at 298.15 K (Hartree): -430.245375
Heat capacity at 298.15 K (cal/mol K): 29.294
Atomization energy at 0 K (kcal/mol): -1508.586856792
Atomization energy at 298.15 K (kcal/mol): -1517.860812303
Atomization enthalpy at 298.15 K (kcal/mol): -1526.750732306
Atomization free energy at 298.15 K (kcal/mol): -1398.801019697