Molecule SMILES: CC1C2N=COC12C#N
Rotational constants A, B, C (GHz): 2.76618, 1.54969, 1.28064
Dipole moment mu (Debye): 3.3341
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1002.896
Zero-point vibrational energy (Hartree): 0.113251
Internal energy at 0 K (Hartree): -416.813853
Internal energy at 298.15 K (Hartree): -416.806168
Enthalpy at 298.15 K (Hartree): -416.805224
Free energy at 298.15 K (Hartree): -416.846144
Heat capacity at 298.15 K (cal/mol K): 28.431
Atomization energy at 0 K (kcal/mol): -1568.321948538
Atomization energy at 298.15 K (kcal/mol): -1576.8315980871
Atomization enthalpy at 298.15 K (kcal/mol): -1585.128522085
Atomization free energy at 298.15 K (kcal/mol): -1465.455653186