Molecule SMILES: CC(O)C1=NNC(N)=N1
Rotational constants A, B, C (GHz): 4.03224, 1.05661, 0.8769
Dipole moment mu (Debye): 5.2841
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1299.5261
Zero-point vibrational energy (Hartree): 0.136975
Internal energy at 0 K (Hartree): -451.356599
Internal energy at 298.15 K (Hartree): -451.347457
Enthalpy at 298.15 K (Hartree): -451.346513
Free energy at 298.15 K (Hartree): -451.390658
Heat capacity at 298.15 K (cal/mol K): 33.345
Atomization energy at 0 K (kcal/mol): -1611.006365736
Atomization energy at 298.15 K (kcal/mol): -1620.3775851421
Atomization enthalpy at 298.15 K (kcal/mol): -1629.8605011501
Atomization free energy at 298.15 K (kcal/mol): -1495.262330686