Molecule SMILES: O=CC1CC2(OC12)C#N
Rotational constants A, B, C (GHz): 6.14094, 0.89789, 0.84792
Dipole moment mu (Debye): 1.4522
Isotropic polarizability alpha (Bohr^3): 69.05
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1278.2927
Zero-point vibrational energy (Hartree): 0.099378
Internal energy at 0 K (Hartree): -436.657691
Internal energy at 298.15 K (Hartree): -436.64976
Enthalpy at 298.15 K (Hartree): -436.648816
Free energy at 298.15 K (Hartree): -436.69086
Heat capacity at 298.15 K (cal/mol K): 28.361
Atomization energy at 0 K (kcal/mol): -1482.5998265751
Atomization energy at 298.15 K (kcal/mol): -1490.066556166
Atomization enthalpy at 298.15 K (kcal/mol): -1497.770484159
Atomization free energy at 298.15 K (kcal/mol): -1387.022048258