Molecule SMILES: C1CC1CCC(=O)C#N
Rotational constants A, B, C (GHz): 4.61273, 0.66145, 0.60541
Dipole moment mu (Debye): 3.7733
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2873
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 1788.9176
Zero-point vibrational energy (Hartree): 0.145879
Internal energy at 0 K (Hartree): -401.958954
Internal energy at 298.15 K (Hartree): -401.949463
Enthalpy at 298.15 K (Hartree): -401.948519
Free energy at 298.15 K (Hartree): -401.994972
Heat capacity at 298.15 K (cal/mol K): 33.214
Atomization energy at 0 K (kcal/mol): -1807.6356833771
Atomization energy at 298.15 K (kcal/mol): -1817.6783374131
Atomization enthalpy at 298.15 K (kcal/mol): -1827.754249426
Atomization free energy at 298.15 K (kcal/mol): -1687.359778329