Molecule SMILES: C1CC1(CCC=O)C#N
Rotational constants A, B, C (GHz): 2.8805, 0.86815, 0.73243
Dipole moment mu (Debye): 3.4238
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2277
Electronic spatial extent r2 (Bohr^2): 1527.2519
Zero-point vibrational energy (Hartree): 0.145925
Internal energy at 0 K (Hartree): -401.962548
Internal energy at 298.15 K (Hartree): -401.953101
Enthalpy at 298.15 K (Hartree): -401.952157
Free energy at 298.15 K (Hartree): -401.998147
Heat capacity at 298.15 K (cal/mol K): 33.253
Atomization energy at 0 K (kcal/mol): -1809.8909507231
Atomization energy at 298.15 K (kcal/mol): -1819.9612151551
Atomization enthalpy at 298.15 K (kcal/mol): -1830.037127168
Atomization free energy at 298.15 K (kcal/mol): -1689.3521194041