Molecule SMILES: NC1=CNN=C1C1CN1
Rotational constants A, B, C (GHz): 2.98866, 1.34138, 0.99233
Dipole moment mu (Debye): 3.5698
Isotropic polarizability alpha (Bohr^3): 76.09
HOMO energy (Hartree): -0.1969
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1175.5891
Zero-point vibrational energy (Hartree): 0.139105
Internal energy at 0 K (Hartree): -414.172045
Internal energy at 298.15 K (Hartree): -414.163739
Enthalpy at 298.15 K (Hartree): -414.162795
Free energy at 298.15 K (Hartree): -414.205605
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1631.872922513
Atomization energy at 298.15 K (kcal/mol): -1641.769366952
Atomization enthalpy at 298.15 K (kcal/mol): -1651.25228296
Atomization free energy at 298.15 K (kcal/mol): -1516.071784144