Molecule SMILES: CCCC(=O)C(=NC)N
Rotational constants A, B, C (GHz): 3.0536, 0.8233, 0.65956
Dipole moment mu (Debye): 1.7983
Isotropic polarizability alpha (Bohr^3): 83.59
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1915
Electronic spatial extent r2 (Bohr^2): 1749.5652
Zero-point vibrational energy (Hartree): 0.179974
Internal energy at 0 K (Hartree): -420.443158
Internal energy at 298.15 K (Hartree): -420.432151
Enthalpy at 298.15 K (Hartree): -420.431207
Free energy at 298.15 K (Hartree): -420.480183
Heat capacity at 298.15 K (cal/mol K): 38.759
Atomization energy at 0 K (kcal/mol): -1962.1886400411
Atomization energy at 298.15 K (kcal/mol): -1973.945021156
Atomization enthalpy at 298.15 K (kcal/mol): -1985.799921184
Atomization free energy at 298.15 K (kcal/mol): -1822.180086979