Molecule SMILES: Cc1c(n[nH]n1)C(=N)N
Rotational constants A, B, C (GHz): 2.6874, 1.57019, 0.99818
Dipole moment mu (Debye): 2.672
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1130.4969
Zero-point vibrational energy (Hartree): 0.126589
Internal energy at 0 K (Hartree): -430.27391
Internal energy at 298.15 K (Hartree): -430.265453
Enthalpy at 298.15 K (Hartree): -430.264509
Free energy at 298.15 K (Hartree): -430.307213
Heat capacity at 298.15 K (cal/mol K): 31.18
Atomization energy at 0 K (kcal/mol): -1547.189955454
Atomization energy at 298.15 K (kcal/mol): -1556.102465781
Atomization enthalpy at 298.15 K (kcal/mol): -1564.992385784
Atomization free energy at 298.15 K (kcal/mol): -1437.604921239