Molecule SMILES: CC1C(C)C1C(=O)C#N
Rotational constants A, B, C (GHz): 2.83638, 1.05501, 1.01286
Dipole moment mu (Debye): 4.564
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2847
LUMO energy (Hartree): -0.0808
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 1278.9329
Zero-point vibrational energy (Hartree): 0.145897
Internal energy at 0 K (Hartree): -401.966273
Internal energy at 298.15 K (Hartree): -401.956695
Enthalpy at 298.15 K (Hartree): -401.955751
Free energy at 298.15 K (Hartree): -402.000941
Heat capacity at 298.15 K (cal/mol K): 34.304
Atomization energy at 0 K (kcal/mol): -1812.2284217481
Atomization energy at 298.15 K (kcal/mol): -1822.2164825011
Atomization enthalpy at 298.15 K (kcal/mol): -1832.292394514
Atomization free energy at 298.15 K (kcal/mol): -1691.1053795501