Molecule SMILES: CC12OC1C=CC2C#N
Rotational constants A, B, C (GHz): 2.44637, 1.70502, 1.24754
Dipole moment mu (Debye): 5.071
Isotropic polarizability alpha (Bohr^3): 73.03
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1021.7212
Zero-point vibrational energy (Hartree): 0.124046
Internal energy at 0 K (Hartree): -400.752455
Internal energy at 298.15 K (Hartree): -400.744572
Enthalpy at 298.15 K (Hartree): -400.743628
Free energy at 298.15 K (Hartree): -400.78484
Heat capacity at 298.15 K (cal/mol K): 29.819
Atomization energy at 0 K (kcal/mol): -1678.3983223001
Atomization energy at 298.15 K (kcal/mol): -1687.67290532
Atomization enthalpy at 298.15 K (kcal/mol): -1696.562825323
Atomization free energy at 298.15 K (kcal/mol): -1569.213638827