Molecule SMILES: N=C1OC(=CC=C1)C#N
Rotational constants A, B, C (GHz): 3.39339, 1.31795, 0.94927
Dipole moment mu (Debye): 3.5245
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.091
HOMO-LUMO gap (Hartree): 0.1486
Electronic spatial extent r2 (Bohr^2): 1131.2222
Zero-point vibrational energy (Hartree): 0.090767
Internal energy at 0 K (Hartree): -415.649799
Internal energy at 298.15 K (Hartree): -415.64263
Enthalpy at 298.15 K (Hartree): -415.641686
Free energy at 298.15 K (Hartree): -415.681741
Heat capacity at 298.15 K (cal/mol K): 26.717
Atomization energy at 0 K (kcal/mol): -1465.719206966
Atomization energy at 298.15 K (kcal/mol): -1472.775545671
Atomization enthalpy at 298.15 K (kcal/mol): -1479.886477659
Atomization free energy at 298.15 K (kcal/mol): -1376.004872745