Molecule SMILES: CC(CC1CO1)C#N
Rotational constants A, B, C (GHz): 4.48526, 1.07569, 0.96097
Dipole moment mu (Debye): 4.0771
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1206.8237
Zero-point vibrational energy (Hartree): 0.141246
Internal energy at 0 K (Hartree): -363.858334
Internal energy at 298.15 K (Hartree): -363.849757
Enthalpy at 298.15 K (Hartree): -363.848813
Free energy at 298.15 K (Hartree): -363.89228
Heat capacity at 298.15 K (cal/mol K): 30.131
Atomization energy at 0 K (kcal/mol): -1648.3437787451
Atomization energy at 298.15 K (kcal/mol): -1658.0707957541
Atomization enthalpy at 298.15 K (kcal/mol): -1667.554339271
Atomization free energy at 298.15 K (kcal/mol): -1535.8947934541