Molecule SMILES: CCCC(=N)N(C)C=O
Rotational constants A, B, C (GHz): 2.9849, 0.84838, 0.6716
Dipole moment mu (Debye): 0.9564
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1691.9509
Zero-point vibrational energy (Hartree): 0.181706
Internal energy at 0 K (Hartree): -420.445114
Internal energy at 298.15 K (Hartree): -420.434746
Enthalpy at 298.15 K (Hartree): -420.433802
Free energy at 298.15 K (Hartree): -420.481284
Heat capacity at 298.15 K (cal/mol K): 36.874
Atomization energy at 0 K (kcal/mol): -1963.416047645
Atomization energy at 298.15 K (kcal/mol): -1975.5734070111
Atomization enthalpy at 298.15 K (kcal/mol): -1987.4283070391
Atomization free energy at 298.15 K (kcal/mol): -1822.8709743881