Molecule SMILES: CC1=NNC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.22775, 1.47949, 1.02085
Dipole moment mu (Debye): 2.032
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0747
HOMO-LUMO gap (Hartree): 0.1735
Electronic spatial extent r2 (Bohr^2): 1090.2313
Zero-point vibrational energy (Hartree): 0.10114
Internal energy at 0 K (Hartree): -470.042864
Internal energy at 298.15 K (Hartree): -470.034915
Enthalpy at 298.15 K (Hartree): -470.033971
Free energy at 298.15 K (Hartree): -470.075808
Heat capacity at 298.15 K (cal/mol K): 28.947
Atomization energy at 0 K (kcal/mol): -1426.74838803
Atomization energy at 298.15 K (kcal/mol): -1434.202567441
Atomization enthalpy at 298.15 K (kcal/mol): -1441.906495434
Atomization free energy at 298.15 K (kcal/mol): -1330.41320635