Molecule SMILES: CC1=CC(C)(OC1)C#N
Rotational constants A, B, C (GHz): 2.79911, 1.18468, 1.11071
Dipole moment mu (Debye): 4.7661
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): -0.0066
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1210.0523
Zero-point vibrational energy (Hartree): 0.146057
Internal energy at 0 K (Hartree): -401.975658
Internal energy at 298.15 K (Hartree): -401.96649
Enthalpy at 298.15 K (Hartree): -401.965546
Free energy at 298.15 K (Hartree): -402.009524
Heat capacity at 298.15 K (cal/mol K): 33.56
Atomization energy at 0 K (kcal/mol): -1818.1175937131
Atomization energy at 298.15 K (kcal/mol): -1828.3629331561
Atomization enthalpy at 298.15 K (kcal/mol): -1838.438845169
Atomization free energy at 298.15 K (kcal/mol): -1696.4912892971