Molecule SMILES: C1CC1(COC=O)C#N
Rotational constants A, B, C (GHz): 2.74806, 1.0861, 0.87488
Dipole moment mu (Debye): 5.7865
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1307.6462
Zero-point vibrational energy (Hartree): 0.122988
Internal energy at 0 K (Hartree): -437.904131
Internal energy at 298.15 K (Hartree): -437.895162
Enthalpy at 298.15 K (Hartree): -437.894218
Free energy at 298.15 K (Hartree): -437.93915
Heat capacity at 298.15 K (cal/mol K): 31.243
Atomization energy at 0 K (kcal/mol): -1636.9005246211
Atomization energy at 298.15 K (kcal/mol): -1645.493005358
Atomization enthalpy at 298.15 K (kcal/mol): -1654.382925361
Atomization free energy at 298.15 K (kcal/mol): -1529.112676182