Molecule SMILES: CC1C(O)C2CC12C#N
Rotational constants A, B, C (GHz): 3.04082, 1.2606, 1.06284
Dipole moment mu (Debye): 4.3333
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2873
Electronic spatial extent r2 (Bohr^2): 1158.4849
Zero-point vibrational energy (Hartree): 0.147315
Internal energy at 0 K (Hartree): -401.938686
Internal energy at 298.15 K (Hartree): -401.929894
Enthalpy at 298.15 K (Hartree): -401.92895
Free energy at 298.15 K (Hartree): -401.971954
Heat capacity at 298.15 K (cal/mol K): 33.006
Atomization energy at 0 K (kcal/mol): -1794.9173309651
Atomization energy at 298.15 K (kcal/mol): -1805.398613792
Atomization enthalpy at 298.15 K (kcal/mol): -1815.474525805
Atomization free energy at 298.15 K (kcal/mol): -1672.915776167