Molecule SMILES: CCCC(=O)NC(=N)N
Rotational constants A, B, C (GHz): 4.76362, 0.69377, 0.61526
Dipole moment mu (Debye): 0.7957
Isotropic polarizability alpha (Bohr^3): 80.39
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1827.4058
Zero-point vibrational energy (Hartree): 0.170685
Internal energy at 0 K (Hartree): -436.528631
Internal energy at 298.15 K (Hartree): -436.518314
Enthalpy at 298.15 K (Hartree): -436.517369
Free energy at 298.15 K (Hartree): -436.565368
Heat capacity at 298.15 K (cal/mol K): 36.952
Atomization energy at 0 K (kcal/mol): -1867.2195454541
Atomization energy at 298.15 K (kcal/mol): -1878.519727526
Atomization enthalpy at 298.15 K (kcal/mol): -1889.78100404
Atomization free energy at 298.15 K (kcal/mol): -1733.407643767