Molecule SMILES: CC1CC(=O)C=C1C#N
Rotational constants A, B, C (GHz): 2.86379, 1.2429, 0.91003
Dipole moment mu (Debye): 2.5712
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0938
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1226.3764
Zero-point vibrational energy (Hartree): 0.124445
Internal energy at 0 K (Hartree): -400.808074
Internal energy at 298.15 K (Hartree): -400.799764
Enthalpy at 298.15 K (Hartree): -400.79882
Free energy at 298.15 K (Hartree): -400.841545
Heat capacity at 298.15 K (cal/mol K): 30.353
Atomization energy at 0 K (kcal/mol): -1713.299745371
Atomization energy at 298.15 K (kcal/mol): -1722.306382048
Atomization enthalpy at 298.15 K (kcal/mol): -1731.196302051
Atomization free energy at 298.15 K (kcal/mol): -1604.796536672