Molecule SMILES: CC(C#N)C1CC1O
Rotational constants A, B, C (GHz): 2.96114, 1.5612, 1.17797
Dipole moment mu (Debye): 5.2644
Isotropic polarizability alpha (Bohr^3): 68.7
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0441
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1040.8687
Zero-point vibrational energy (Hartree): 0.1412
Internal energy at 0 K (Hartree): -363.860652
Internal energy at 298.15 K (Hartree): -363.852045
Enthalpy at 298.15 K (Hartree): -363.851101
Free energy at 298.15 K (Hartree): -363.893948
Heat capacity at 298.15 K (cal/mol K): 31.253
Atomization energy at 0 K (kcal/mol): -1649.798344607
Atomization energy at 298.15 K (kcal/mol): -1659.506536346
Atomization enthalpy at 298.15 K (kcal/mol): -1668.990079863
Atomization free energy at 298.15 K (kcal/mol): -1536.941478466