Molecule SMILES: CC1(CC1OC=O)C#N
Rotational constants A, B, C (GHz): 3.22764, 0.90773, 0.88887
Dipole moment mu (Debye): 1.9614
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2893
LUMO energy (Hartree): -0.0179
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1344.6849
Zero-point vibrational energy (Hartree): 0.121904
Internal energy at 0 K (Hartree): -437.906016
Internal energy at 298.15 K (Hartree): -437.896716
Enthalpy at 298.15 K (Hartree): -437.895771
Free energy at 298.15 K (Hartree): -437.941293
Heat capacity at 298.15 K (cal/mol K): 32.25
Atomization energy at 0 K (kcal/mol): -1638.0833790861
Atomization energy at 298.15 K (kcal/mol): -1646.4681543441
Atomization enthalpy at 298.15 K (kcal/mol): -1655.3574468381
Atomization free energy at 298.15 K (kcal/mol): -1530.457427969