Molecule SMILES: CN=C1NN=CC(N)=N1
Rotational constants A, B, C (GHz): 2.93424, 1.38978, 0.94887
Dipole moment mu (Debye): 4.1399
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.1513
Electronic spatial extent r2 (Bohr^2): 1194.1836
Zero-point vibrational energy (Hartree): 0.125913
Internal energy at 0 K (Hartree): -430.263939
Internal energy at 298.15 K (Hartree): -430.255342
Enthalpy at 298.15 K (Hartree): -430.254397
Free energy at 298.15 K (Hartree): -430.297632
Heat capacity at 298.15 K (cal/mol K): 31.313
Atomization energy at 0 K (kcal/mol): -1540.933063215
Atomization energy at 298.15 K (kcal/mol): -1549.757722282
Atomization enthalpy at 298.15 K (kcal/mol): -1558.647014776
Atomization free energy at 298.15 K (kcal/mol): -1431.59275751