Molecule SMILES: CC1=NN(C=O)C(=N)O1
Rotational constants A, B, C (GHz): 2.69836, 1.46386, 0.95466
Dipole moment mu (Debye): 4.7086
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0345
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1155.6079
Zero-point vibrational energy (Hartree): 0.100551
Internal energy at 0 K (Hartree): -470.042474
Internal energy at 298.15 K (Hartree): -470.034468
Enthalpy at 298.15 K (Hartree): -470.033524
Free energy at 298.15 K (Hartree): -470.075351
Heat capacity at 298.15 K (cal/mol K): 28.619
Atomization energy at 0 K (kcal/mol): -1426.5036595201
Atomization energy at 298.15 K (kcal/mol): -1433.922070918
Atomization enthalpy at 298.15 K (kcal/mol): -1441.625998911
Atomization free energy at 298.15 K (kcal/mol): -1330.126434737