Molecule SMILES: CC12OC1CC(=C2)C#N
Rotational constants A, B, C (GHz): 4.1526, 1.09324, 0.95107
Dipole moment mu (Debye): 4.2561
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0568
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 1216.5982
Zero-point vibrational energy (Hartree): 0.124111
Internal energy at 0 K (Hartree): -400.763798
Internal energy at 298.15 K (Hartree): -400.755883
Enthalpy at 298.15 K (Hartree): -400.754939
Free energy at 298.15 K (Hartree): -400.796176
Heat capacity at 298.15 K (cal/mol K): 29.954
Atomization energy at 0 K (kcal/mol): -1685.5161568871
Atomization energy at 298.15 K (kcal/mol): -1694.770659619
Atomization enthalpy at 298.15 K (kcal/mol): -1703.660579622
Atomization free energy at 298.15 K (kcal/mol): -1576.327080851