Molecule SMILES: NC1=C(NN=N1)C1CO1
Rotational constants A, B, C (GHz): 3.19119, 1.31442, 0.99188
Dipole moment mu (Debye): 3.7789
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): -0.0052
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1140.3862
Zero-point vibrational energy (Hartree): 0.114333
Internal energy at 0 K (Hartree): -450.094205
Internal energy at 298.15 K (Hartree): -450.086343
Enthalpy at 298.15 K (Hartree): -450.085399
Free energy at 298.15 K (Hartree): -450.127189
Heat capacity at 298.15 K (cal/mol K): 28.68
Atomization energy at 0 K (kcal/mol): -1446.694389104
Atomization energy at 298.15 K (kcal/mol): -1455.091714542
Atomization enthalpy at 298.15 K (kcal/mol): -1463.38863854
Atomization free energy at 298.15 K (kcal/mol): -1343.646743651