Molecule SMILES: CC(O)C1=C(N)N=NN1
Rotational constants A, B, C (GHz): 2.57878, 1.45719, 0.97332
Dipole moment mu (Debye): 3.6408
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1174.9366
Zero-point vibrational energy (Hartree): 0.137087
Internal energy at 0 K (Hartree): -451.321751
Internal energy at 298.15 K (Hartree): -451.312872
Enthalpy at 298.15 K (Hartree): -451.311928
Free energy at 298.15 K (Hartree): -451.355538
Heat capacity at 298.15 K (cal/mol K): 32.709
Atomization energy at 0 K (kcal/mol): -1589.1389321041
Atomization energy at 298.15 K (kcal/mol): -1598.6751863771
Atomization enthalpy at 298.15 K (kcal/mol): -1608.1581023851
Atomization free energy at 298.15 K (kcal/mol): -1473.2242146061