Molecule SMILES: CC(O)CC(=O)C(N)=N
Rotational constants A, B, C (GHz): 2.93246, 1.05949, 0.87737
Dipole moment mu (Debye): 2.9166
Isotropic polarizability alpha (Bohr^3): 75.2
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0623
HOMO-LUMO gap (Hartree): 0.1845
Electronic spatial extent r2 (Bohr^2): 1364.8201
Zero-point vibrational energy (Hartree): 0.157942
Internal energy at 0 K (Hartree): -456.376711
Internal energy at 298.15 K (Hartree): -456.366749
Enthalpy at 298.15 K (Hartree): -456.365805
Free energy at 298.15 K (Hartree): -456.412176
Heat capacity at 298.15 K (cal/mol K): 36.679
Atomization energy at 0 K (kcal/mol): -1784.1593166691
Atomization energy at 298.15 K (kcal/mol): -1794.793711692
Atomization enthalpy at 298.15 K (kcal/mol): -1805.46261971
Atomization free energy at 298.15 K (kcal/mol): -1656.286787667