Molecule SMILES: CCC(O)C(=O)C(N)=N
Rotational constants A, B, C (GHz): 2.64782, 1.08516, 0.85783
Dipole moment mu (Debye): 3.7037
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0654
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1387.7074
Zero-point vibrational energy (Hartree): 0.157576
Internal energy at 0 K (Hartree): -456.373513
Internal energy at 298.15 K (Hartree): -456.363268
Enthalpy at 298.15 K (Hartree): -456.362324
Free energy at 298.15 K (Hartree): -456.408958
Heat capacity at 298.15 K (cal/mol K): 37.258
Atomization energy at 0 K (kcal/mol): -1782.1525428871
Atomization energy at 298.15 K (kcal/mol): -1792.609352863
Atomization enthalpy at 298.15 K (kcal/mol): -1803.278260881
Atomization free energy at 298.15 K (kcal/mol): -1654.2674637051