Molecule SMILES: CC1C(OC1=N)C#N
Rotational constants A, B, C (GHz): 3.56943, 1.567, 1.21563
Dipole moment mu (Debye): 3.0243
Isotropic polarizability alpha (Bohr^3): 64.27
HOMO energy (Hartree): -0.2899
LUMO energy (Hartree): -0.0136
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 967.6324
Zero-point vibrational energy (Hartree): 0.106938
Internal energy at 0 K (Hartree): -378.731942
Internal energy at 298.15 K (Hartree): -378.724342
Enthalpy at 298.15 K (Hartree): -378.723397
Free energy at 298.15 K (Hartree): -378.764178
Heat capacity at 298.15 K (cal/mol K): 27.069
Atomization energy at 0 K (kcal/mol): -1420.7701097871
Atomization energy at 298.15 K (kcal/mol): -1428.443917348
Atomization enthalpy at 298.15 K (kcal/mol): -1436.147845341
Atomization free energy at 298.15 K (kcal/mol): -1326.996419845