Molecule SMILES: CC1=C(CC(=O)C1)C#N
Rotational constants A, B, C (GHz): 2.88091, 1.22833, 0.87506
Dipole moment mu (Debye): 3.1669
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0501
HOMO-LUMO gap (Hartree): 0.2114
Electronic spatial extent r2 (Bohr^2): 1254.3743
Zero-point vibrational energy (Hartree): 0.123323
Internal energy at 0 K (Hartree): -400.811792
Internal energy at 298.15 K (Hartree): -400.803242
Enthalpy at 298.15 K (Hartree): -400.802298
Free energy at 298.15 K (Hartree): -400.845441
Heat capacity at 298.15 K (cal/mol K): 30.998
Atomization energy at 0 K (kcal/mol): -1715.6328238331
Atomization energy at 298.15 K (kcal/mol): -1724.4888583501
Atomization enthalpy at 298.15 K (kcal/mol): -1733.378778353
Atomization free energy at 298.15 K (kcal/mol): -1607.2413117361