Molecule SMILES: OCC1=CC(NC1)C#N
Rotational constants A, B, C (GHz): 3.11066, 1.02482, 0.86037
Dipole moment mu (Debye): 4.7323
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1336.2619
Zero-point vibrational energy (Hartree): 0.13648
Internal energy at 0 K (Hartree): -418.008706
Internal energy at 298.15 K (Hartree): -417.99979
Enthalpy at 298.15 K (Hartree): -417.998846
Free energy at 298.15 K (Hartree): -418.04299
Heat capacity at 298.15 K (cal/mol K): 31.834
Atomization energy at 0 K (kcal/mol): -1690.2513398011
Atomization energy at 298.15 K (kcal/mol): -1699.7656312591
Atomization enthalpy at 298.15 K (kcal/mol): -1709.248547267
Atomization free energy at 298.15 K (kcal/mol): -1575.264708114