Molecule SMILES: CC1CC1(C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.90348, 1.15129, 0.97023
Dipole moment mu (Debye): 4.4637
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): -0.0813
HOMO-LUMO gap (Hartree): 0.2046
Electronic spatial extent r2 (Bohr^2): 1260.7157
Zero-point vibrational energy (Hartree): 0.145191
Internal energy at 0 K (Hartree): -401.96894
Internal energy at 298.15 K (Hartree): -401.959231
Enthalpy at 298.15 K (Hartree): -401.958287
Free energy at 298.15 K (Hartree): -402.003813
Heat capacity at 298.15 K (cal/mol K): 34.806
Atomization energy at 0 K (kcal/mol): -1813.901988251
Atomization energy at 298.15 K (kcal/mol): -1823.8078453251
Atomization enthalpy at 298.15 K (kcal/mol): -1833.883757338
Atomization free energy at 298.15 K (kcal/mol): -1692.9075853981