Molecule SMILES: CC1=C(N)N=NOC1=N
Rotational constants A, B, C (GHz): 2.34554, 1.89993, 1.0573
Dipole moment mu (Debye): 4.0055
Isotropic polarizability alpha (Bohr^3): 75.47
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.078
HOMO-LUMO gap (Hartree): 0.1452
Electronic spatial extent r2 (Bohr^2): 1064.4374
Zero-point vibrational energy (Hartree): 0.111568
Internal energy at 0 K (Hartree): -450.097116
Internal energy at 298.15 K (Hartree): -450.088576
Enthalpy at 298.15 K (Hartree): -450.087632
Free energy at 298.15 K (Hartree): -450.130769
Heat capacity at 298.15 K (cal/mol K): 31.354
Atomization energy at 0 K (kcal/mol): -1448.521067803
Atomization energy at 298.15 K (kcal/mol): -1456.492942139
Atomization enthalpy at 298.15 K (kcal/mol): -1464.789866137
Atomization free energy at 298.15 K (kcal/mol): -1345.893225871