Molecule SMILES: c1c(c(no1)NC=N)N
Rotational constants A, B, C (GHz): 3.1933, 1.38133, 0.99751
Dipole moment mu (Debye): 2.79
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1120.3295
Zero-point vibrational energy (Hartree): 0.115084
Internal energy at 0 K (Hartree): -450.115233
Internal energy at 298.15 K (Hartree): -450.107485
Enthalpy at 298.15 K (Hartree): -450.106541
Free energy at 298.15 K (Hartree): -450.147641
Heat capacity at 298.15 K (cal/mol K): 29.459
Atomization energy at 0 K (kcal/mol): -1459.889648356
Atomization energy at 298.15 K (kcal/mol): -1468.35850982
Atomization enthalpy at 298.15 K (kcal/mol): -1476.655433818
Atomization free energy at 298.15 K (kcal/mol): -1356.480557719