Molecule SMILES: C1CNC=C(C1=O)C#N
Rotational constants A, B, C (GHz): 2.85497, 1.43229, 0.97798
Dipole moment mu (Debye): 8.8879
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 1135.6857
Zero-point vibrational energy (Hartree): 0.115042
Internal energy at 0 K (Hartree): -416.86503
Internal energy at 298.15 K (Hartree): -416.857246
Enthalpy at 298.15 K (Hartree): -416.856302
Free energy at 298.15 K (Hartree): -416.897505
Heat capacity at 298.15 K (cal/mol K): 28.853
Atomization energy at 0 K (kcal/mol): -1600.435976631
Atomization energy at 298.15 K (kcal/mol): -1608.883502789
Atomization enthalpy at 298.15 K (kcal/mol): -1617.180426787
Atomization free energy at 298.15 K (kcal/mol): -1497.6851429351