Molecule SMILES: C1CC(=O)CCC1C#N
Rotational constants A, B, C (GHz): 4.01484, 0.98837, 0.85089
Dipole moment mu (Debye): 2.5429
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1315.7277
Zero-point vibrational energy (Hartree): 0.149259
Internal energy at 0 K (Hartree): -402.006068
Internal energy at 298.15 K (Hartree): -401.99785
Enthalpy at 298.15 K (Hartree): -401.996905
Free energy at 298.15 K (Hartree): -402.039209
Heat capacity at 298.15 K (cal/mol K): 30.864
Atomization energy at 0 K (kcal/mol): -1837.2001424031
Atomization energy at 298.15 K (kcal/mol): -1848.0416153961
Atomization enthalpy at 298.15 K (kcal/mol): -1858.1168999
Atomization free energy at 298.15 K (kcal/mol): -1715.1188939621