Molecule SMILES: OC(C=O)C1=CN=NN1
Rotational constants A, B, C (GHz): 3.95745, 1.07646, 0.96794
Dipole moment mu (Debye): 3.5867
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1170.9976
Zero-point vibrational energy (Hartree): 0.101453
Internal energy at 0 K (Hartree): -470.002622
Internal energy at 298.15 K (Hartree): -469.994905
Enthalpy at 298.15 K (Hartree): -469.993961
Free energy at 298.15 K (Hartree): -470.035958
Heat capacity at 298.15 K (cal/mol K): 27.539
Atomization energy at 0 K (kcal/mol): -1401.4961708521
Atomization energy at 298.15 K (kcal/mol): -1409.095932351
Atomization enthalpy at 298.15 K (kcal/mol): -1416.799860344
Atomization free energy at 298.15 K (kcal/mol): -1305.4069727