Molecule SMILES: NC(C#N)C1=COC=C1
Rotational constants A, B, C (GHz): 3.33314, 1.19058, 0.91074
Dipole moment mu (Debye): 2.2582
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1204.0149
Zero-point vibrational energy (Hartree): 0.114378
Internal energy at 0 K (Hartree): -416.833894
Internal energy at 298.15 K (Hartree): -416.82591
Enthalpy at 298.15 K (Hartree): -416.824966
Free energy at 298.15 K (Hartree): -416.867129
Heat capacity at 298.15 K (cal/mol K): 29.268
Atomization energy at 0 K (kcal/mol): -1580.897856407
Atomization energy at 298.15 K (kcal/mol): -1589.2198807651
Atomization enthalpy at 298.15 K (kcal/mol): -1597.516804763
Atomization free energy at 298.15 K (kcal/mol): -1478.623929551