Molecule SMILES: C1CC1(CC(=O)N)C#N
Rotational constants A, B, C (GHz): 2.30458, 1.40207, 1.00407
Dipole moment mu (Debye): 1.6972
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1184.533
Zero-point vibrational energy (Hartree): 0.135825
Internal energy at 0 K (Hartree): -418.047313
Internal energy at 298.15 K (Hartree): -418.038173
Enthalpy at 298.15 K (Hartree): -418.037229
Free energy at 298.15 K (Hartree): -418.08212
Heat capacity at 298.15 K (cal/mol K): 33.26
Atomization energy at 0 K (kcal/mol): -1714.477579764
Atomization energy at 298.15 K (kcal/mol): -1723.851309206
Atomization enthalpy at 298.15 K (kcal/mol): -1733.334225214
Atomization free energy at 298.15 K (kcal/mol): -1599.819135284