Molecule SMILES: CC(C#N)C1(O)CC1
Rotational constants A, B, C (GHz): 3.01467, 1.61444, 1.40093
Dipole moment mu (Debye): 4.9733
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 965.0221
Zero-point vibrational energy (Hartree): 0.140624
Internal energy at 0 K (Hartree): -363.863207
Internal energy at 298.15 K (Hartree): -363.8546
Enthalpy at 298.15 K (Hartree): -363.853656
Free energy at 298.15 K (Hartree): -363.896141
Heat capacity at 298.15 K (cal/mol K): 31.756
Atomization energy at 0 K (kcal/mol): -1651.401630102
Atomization energy at 298.15 K (kcal/mol): -1661.109821841
Atomization enthalpy at 298.15 K (kcal/mol): -1670.593365358
Atomization free energy at 298.15 K (kcal/mol): -1538.317605703