Molecule SMILES: CC1=C(O)N=NOC1=O
Rotational constants A, B, C (GHz): 2.36385, 1.92286, 1.06728
Dipole moment mu (Debye): 4.1294
Isotropic polarizability alpha (Bohr^3): 65.32
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.0984
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 1021.944
Zero-point vibrational energy (Hartree): 0.087423
Internal energy at 0 K (Hartree): -489.876831
Internal energy at 298.15 K (Hartree): -489.868884
Enthalpy at 298.15 K (Hartree): -489.867939
Free energy at 298.15 K (Hartree): -489.90979
Heat capacity at 298.15 K (cal/mol K): 28.556
Atomization energy at 0 K (kcal/mol): -1334.832124728
Atomization energy at 298.15 K (kcal/mol): -1341.399006413
Atomization enthalpy at 298.15 K (kcal/mol): -1348.509310892
Atomization free energy at 298.15 K (kcal/mol): -1245.243919816