Molecule SMILES: CC(O)CN=C(N)C#N
Rotational constants A, B, C (GHz): 3.81436, 0.74767, 0.64493
Dipole moment mu (Debye): 5.0008
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1690.7002
Zero-point vibrational energy (Hartree): 0.145822
Internal energy at 0 K (Hartree): -435.280234
Internal energy at 298.15 K (Hartree): -435.270034
Enthalpy at 298.15 K (Hartree): -435.26909
Free energy at 298.15 K (Hartree): -435.315976
Heat capacity at 298.15 K (cal/mol K): 36.515
Atomization energy at 0 K (kcal/mol): -1711.6908122951
Atomization energy at 298.15 K (kcal/mol): -1721.287307432
Atomization enthalpy at 298.15 K (kcal/mol): -1731.363219445
Atomization free energy at 298.15 K (kcal/mol): -1590.625500925