Molecule SMILES: C1C=C(COC=N1)C#N
Rotational constants A, B, C (GHz): 3.5635, 1.20087, 0.92474
Dipole moment mu (Debye): 2.788
Isotropic polarizability alpha (Bohr^3): 75.46
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1185.2231
Zero-point vibrational energy (Hartree): 0.113927
Internal energy at 0 K (Hartree): -416.818621
Internal energy at 298.15 K (Hartree): -416.810716
Enthalpy at 298.15 K (Hartree): -416.809772
Free energy at 298.15 K (Hartree): -416.851923
Heat capacity at 298.15 K (cal/mol K): 28.318
Atomization energy at 0 K (kcal/mol): -1571.31391145
Atomization energy at 298.15 K (kcal/mol): -1579.6855090191
Atomization enthalpy at 298.15 K (kcal/mol): -1587.982433017
Atomization free energy at 298.15 K (kcal/mol): -1469.082027697