Molecule SMILES: CN1C=C(CC1=O)C#N
Rotational constants A, B, C (GHz): 3.94341, 1.06844, 0.84961
Dipole moment mu (Debye): 3.9724
Isotropic polarizability alpha (Bohr^3): 78.75
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0514
HOMO-LUMO gap (Hartree): 0.1837
Electronic spatial extent r2 (Bohr^2): 1274.3869
Zero-point vibrational energy (Hartree): 0.113201
Internal energy at 0 K (Hartree): -416.876368
Internal energy at 298.15 K (Hartree): -416.868048
Enthalpy at 298.15 K (Hartree): -416.867103
Free energy at 298.15 K (Hartree): -416.909678
Heat capacity at 298.15 K (cal/mol K): 29.644
Atomization energy at 0 K (kcal/mol): -1607.5506736731
Atomization energy at 298.15 K (kcal/mol): -1615.661855007
Atomization enthalpy at 298.15 K (kcal/mol): -1623.958151496
Atomization free energy at 298.15 K (kcal/mol): -1505.323809992