Molecule SMILES: C1CC(C1)C(=O)CC#N
Rotational constants A, B, C (GHz): 2.47227, 1.24573, 0.90539
Dipole moment mu (Debye): 1.8305
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1283.9515
Zero-point vibrational energy (Hartree): 0.146998
Internal energy at 0 K (Hartree): -401.970824
Internal energy at 298.15 K (Hartree): -401.961775
Enthalpy at 298.15 K (Hartree): -401.960831
Free energy at 298.15 K (Hartree): -402.006107
Heat capacity at 298.15 K (cal/mol K): 32.067
Atomization energy at 0 K (kcal/mol): -1815.084215207
Atomization energy at 298.15 K (kcal/mol): -1825.404228221
Atomization enthalpy at 298.15 K (kcal/mol): -1835.480140234
Atomization free energy at 298.15 K (kcal/mol): -1694.347091044