Molecule SMILES: CC(O)CN1N=NN=N1
Rotational constants A, B, C (GHz): 4.43543, 0.99295, 0.928
Dipole moment mu (Debye): 6.027
Isotropic polarizability alpha (Bohr^3): 66.58
HOMO energy (Hartree): -0.296
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1269.6489
Zero-point vibrational energy (Hartree): 0.123746
Internal energy at 0 K (Hartree): -467.331734
Internal energy at 298.15 K (Hartree): -467.323202
Enthalpy at 298.15 K (Hartree): -467.322258
Free energy at 298.15 K (Hartree): -467.366
Heat capacity at 298.15 K (cal/mol K): 29.92
Atomization energy at 0 K (kcal/mol): -1446.799183107
Atomization energy at 298.15 K (kcal/mol): -1455.66400275
Atomization enthalpy at 298.15 K (kcal/mol): -1464.553922753
Atomization free energy at 298.15 K (kcal/mol): -1337.5624163871