Molecule SMILES: CC(CC#N)C1CO1
Rotational constants A, B, C (GHz): 4.49073, 1.1154, 0.96592
Dipole moment mu (Debye): 4.1572
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.2818
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1183.3412
Zero-point vibrational energy (Hartree): 0.141049
Internal energy at 0 K (Hartree): -363.860409
Internal energy at 298.15 K (Hartree): -363.851856
Enthalpy at 298.15 K (Hartree): -363.850912
Free energy at 298.15 K (Hartree): -363.894017
Heat capacity at 298.15 K (cal/mol K): 30.221
Atomization energy at 0 K (kcal/mol): -1649.64585992
Atomization energy at 298.15 K (kcal/mol): -1659.387937145
Atomization enthalpy at 298.15 K (kcal/mol): -1668.871480662
Atomization free energy at 298.15 K (kcal/mol): -1536.9847765871