Molecule SMILES: CC(O)C1=C(O)N=NN1
Rotational constants A, B, C (GHz): 2.61721, 1.47179, 0.97238
Dipole moment mu (Debye): 2.8678
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1152.998
Zero-point vibrational energy (Hartree): 0.124805
Internal energy at 0 K (Hartree): -471.20236
Internal energy at 298.15 K (Hartree): -471.193844
Enthalpy at 298.15 K (Hartree): -471.1929
Free energy at 298.15 K (Hartree): -471.235868
Heat capacity at 298.15 K (cal/mol K): 31.528
Atomization energy at 0 K (kcal/mol): -1526.4909435801
Atomization energy at 298.15 K (kcal/mol): -1535.366430876
Atomization enthalpy at 298.15 K (kcal/mol): -1544.256350879
Atomization free energy at 298.15 K (kcal/mol): -1417.1387152041