Molecule SMILES: CC1(C=CNC1=O)C#N
Rotational constants A, B, C (GHz): 2.30095, 1.61119, 1.38403
Dipole moment mu (Debye): 5.8369
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.212
Electronic spatial extent r2 (Bohr^2): 996.3269
Zero-point vibrational energy (Hartree): 0.112773
Internal energy at 0 K (Hartree): -416.863938
Internal energy at 298.15 K (Hartree): -416.855651
Enthalpy at 298.15 K (Hartree): -416.854707
Free energy at 298.15 K (Hartree): -416.896777
Heat capacity at 298.15 K (cal/mol K): 30.569
Atomization energy at 0 K (kcal/mol): -1599.7507368031
Atomization energy at 298.15 K (kcal/mol): -1607.8826259341
Atomization enthalpy at 298.15 K (kcal/mol): -1616.1795499321
Atomization free energy at 298.15 K (kcal/mol): -1497.228316383