Molecule SMILES: NC(C#N)C1=CC=CO1
Rotational constants A, B, C (GHz): 3.28906, 1.14004, 1.06315
Dipole moment mu (Debye): 3.085
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1161.2916
Zero-point vibrational energy (Hartree): 0.11419
Internal energy at 0 K (Hartree): -416.834888
Internal energy at 298.15 K (Hartree): -416.826817
Enthalpy at 298.15 K (Hartree): -416.825873
Free energy at 298.15 K (Hartree): -416.86828
Heat capacity at 298.15 K (cal/mol K): 29.323
Atomization energy at 0 K (kcal/mol): -1581.521600353
Atomization energy at 298.15 K (kcal/mol): -1589.789031428
Atomization enthalpy at 298.15 K (kcal/mol): -1598.085955426
Atomization free energy at 298.15 K (kcal/mol): -1479.34619241