Molecule SMILES: CC1CC(=O)C1CC#N
Rotational constants A, B, C (GHz): 2.66923, 1.15675, 0.90373
Dipole moment mu (Debye): 6.0429
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1299.0329
Zero-point vibrational energy (Hartree): 0.14626
Internal energy at 0 K (Hartree): -401.975066
Internal energy at 298.15 K (Hartree): -401.965895
Enthalpy at 298.15 K (Hartree): -401.964951
Free energy at 298.15 K (Hartree): -402.009855
Heat capacity at 298.15 K (cal/mol K): 33.008
Atomization energy at 0 K (kcal/mol): -1817.7461083851
Atomization energy at 298.15 K (kcal/mol): -1827.989565301
Atomization enthalpy at 298.15 K (kcal/mol): -1838.065477314
Atomization free energy at 298.15 K (kcal/mol): -1696.698994776