Molecule SMILES: CCC1=CC(OC1)C#N
Rotational constants A, B, C (GHz): 3.23037, 0.97077, 0.88953
Dipole moment mu (Debye): 4.9258
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0067
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1375.489
Zero-point vibrational energy (Hartree): 0.147429
Internal energy at 0 K (Hartree): -401.966942
Internal energy at 298.15 K (Hartree): -401.957969
Enthalpy at 298.15 K (Hartree): -401.957025
Free energy at 298.15 K (Hartree): -402.001522
Heat capacity at 298.15 K (cal/mol K): 32.076
Atomization energy at 0 K (kcal/mol): -1812.6482252691
Atomization energy at 298.15 K (kcal/mol): -1823.0159289671
Atomization enthalpy at 298.15 K (kcal/mol): -1833.09184098
Atomization free energy at 298.15 K (kcal/mol): -1691.4699622791