Molecule SMILES: N=C1C=COC=C1C#N
Rotational constants A, B, C (GHz): 3.00441, 1.52105, 1.00981
Dipole moment mu (Debye): 6.4818
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0587
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1069.1582
Zero-point vibrational energy (Hartree): 0.091628
Internal energy at 0 K (Hartree): -415.642905
Internal energy at 298.15 K (Hartree): -415.635826
Enthalpy at 298.15 K (Hartree): -415.634882
Free energy at 298.15 K (Hartree): -415.674694
Heat capacity at 298.15 K (cal/mol K): 26.413
Atomization energy at 0 K (kcal/mol): -1461.39315992
Atomization energy at 298.15 K (kcal/mol): -1468.505974435
Atomization enthalpy at 298.15 K (kcal/mol): -1475.616906423
Atomization free energy at 298.15 K (kcal/mol): -1371.582816822