Molecule SMILES: C1CN(C(=C1)C#N)C=O
Rotational constants A, B, C (GHz): 2.42116, 1.65843, 1.00011
Dipole moment mu (Debye): 7.25
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0523
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1116.9019
Zero-point vibrational energy (Hartree): 0.113579
Internal energy at 0 K (Hartree): -416.85183
Internal energy at 298.15 K (Hartree): -416.843676
Enthalpy at 298.15 K (Hartree): -416.842732
Free energy at 298.15 K (Hartree): -416.885378
Heat capacity at 298.15 K (cal/mol K): 28.731
Atomization energy at 0 K (kcal/mol): -1592.152857831
Atomization energy at 298.15 K (kcal/mol): -1600.3682056591
Atomization enthalpy at 298.15 K (kcal/mol): -1608.665129657
Atomization free energy at 298.15 K (kcal/mol): -1490.075341292