Molecule SMILES: CC1=CC2OC2C1C#N
Rotational constants A, B, C (GHz): 2.31721, 1.7938, 1.14602
Dipole moment mu (Debye): 4.9681
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1053.7454
Zero-point vibrational energy (Hartree): 0.124296
Internal energy at 0 K (Hartree): -400.752086
Internal energy at 298.15 K (Hartree): -400.744199
Enthalpy at 298.15 K (Hartree): -400.743255
Free energy at 298.15 K (Hartree): -400.784616
Heat capacity at 298.15 K (cal/mol K): 29.522
Atomization energy at 0 K (kcal/mol): -1678.1667714791
Atomization energy at 298.15 K (kcal/mol): -1687.438844463
Atomization enthalpy at 298.15 K (kcal/mol): -1696.328764466
Atomization free energy at 298.15 K (kcal/mol): -1569.0730768111