Molecule SMILES: NC1=NNC(=C1)C1CN1
Rotational constants A, B, C (GHz): 4.53587, 0.99006, 0.86442
Dipole moment mu (Debye): 2.0406
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2033
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1320.6598
Zero-point vibrational energy (Hartree): 0.139065
Internal energy at 0 K (Hartree): -414.178529
Internal energy at 298.15 K (Hartree): -414.170342
Enthalpy at 298.15 K (Hartree): -414.169398
Free energy at 298.15 K (Hartree): -414.211982
Heat capacity at 298.15 K (cal/mol K): 30.809
Atomization energy at 0 K (kcal/mol): -1635.941690869
Atomization energy at 298.15 K (kcal/mol): -1645.912808879
Atomization enthalpy at 298.15 K (kcal/mol): -1655.395724887
Atomization free energy at 298.15 K (kcal/mol): -1520.073409037