Molecule SMILES: CC1C2N1C(C#N)C2=O
Rotational constants A, B, C (GHz): 2.81316, 1.35631, 1.11345
Dipole moment mu (Debye): 5.8105
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0538
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1100.5214
Zero-point vibrational energy (Hartree): 0.11172
Internal energy at 0 K (Hartree): -416.782528
Internal energy at 298.15 K (Hartree): -416.774445
Enthalpy at 298.15 K (Hartree): -416.773501
Free energy at 298.15 K (Hartree): -416.815404
Heat capacity at 298.15 K (cal/mol K): 29.579
Atomization energy at 0 K (kcal/mol): -1548.6652291131
Atomization energy at 298.15 K (kcal/mol): -1556.9251300801
Atomization enthalpy at 298.15 K (kcal/mol): -1565.222054078
Atomization free energy at 298.15 K (kcal/mol): -1446.166026526