Molecule SMILES: C1CC(=O)NC(=C1)C#N
Rotational constants A, B, C (GHz): 3.08227, 1.24549, 0.91038
Dipole moment mu (Debye): 3.5329
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1200.9946
Zero-point vibrational energy (Hartree): 0.114443
Internal energy at 0 K (Hartree): -416.875009
Internal energy at 298.15 K (Hartree): -416.86723
Enthalpy at 298.15 K (Hartree): -416.866286
Free energy at 298.15 K (Hartree): -416.907616
Heat capacity at 298.15 K (cal/mol K): 28.938
Atomization energy at 0 K (kcal/mol): -1606.697888942
Atomization energy at 298.15 K (kcal/mol): -1615.1485526451
Atomization enthalpy at 298.15 K (kcal/mol): -1623.445476643
Atomization free energy at 298.15 K (kcal/mol): -1504.0298864341