Molecule SMILES: CC1OCC(CC#N)=C1
Rotational constants A, B, C (GHz): 4.66246, 0.86038, 0.78701
Dipole moment mu (Debye): 4.0219
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0061
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1453.3135
Zero-point vibrational energy (Hartree): 0.14709
Internal energy at 0 K (Hartree): -401.972147
Internal energy at 298.15 K (Hartree): -401.963151
Enthalpy at 298.15 K (Hartree): -401.962207
Free energy at 298.15 K (Hartree): -402.00692
Heat capacity at 298.15 K (cal/mol K): 32.124
Atomization energy at 0 K (kcal/mol): -1815.9144096141
Atomization energy at 298.15 K (kcal/mol): -1826.267680605
Atomization enthalpy at 298.15 K (kcal/mol): -1836.343592618
Atomization free energy at 298.15 K (kcal/mol): -1694.857255861