Molecule SMILES: CC1=C(C#N)C(=N)OC1
Rotational constants A, B, C (GHz): 2.08464, 1.8202, 0.98363
Dipole moment mu (Debye): 6.2365
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0665
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1136.2028
Zero-point vibrational energy (Hartree): 0.112964
Internal energy at 0 K (Hartree): -416.855869
Internal energy at 298.15 K (Hartree): -416.847634
Enthalpy at 298.15 K (Hartree): -416.846689
Free energy at 298.15 K (Hartree): -416.888897
Heat capacity at 298.15 K (cal/mol K): 29.68
Atomization energy at 0 K (kcal/mol): -1594.687366682
Atomization energy at 298.15 K (kcal/mol): -1602.8518862811
Atomization enthalpy at 298.15 K (kcal/mol): -1611.1481827701
Atomization free energy at 298.15 K (kcal/mol): -1492.283545463