Molecule SMILES: N=C1C=COC(=C1)C#N
Rotational constants A, B, C (GHz): 3.61733, 1.24305, 0.92514
Dipole moment mu (Debye): 4.3641
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0742
HOMO-LUMO gap (Hartree): 0.173
Electronic spatial extent r2 (Bohr^2): 1155.3813
Zero-point vibrational energy (Hartree): 0.091261
Internal energy at 0 K (Hartree): -415.639969
Internal energy at 298.15 K (Hartree): -415.632874
Enthalpy at 298.15 K (Hartree): -415.63193
Free energy at 298.15 K (Hartree): -415.671787
Heat capacity at 298.15 K (cal/mol K): 26.484
Atomization energy at 0 K (kcal/mol): -1459.550793496
Atomization energy at 298.15 K (kcal/mol): -1466.653567867
Atomization enthalpy at 298.15 K (kcal/mol): -1473.764499855
Atomization free energy at 298.15 K (kcal/mol): -1369.758648159