Molecule SMILES: CCc1coc(n1)C#N
Rotational constants A, B, C (GHz): 6.4469, 0.87077, 0.77449
Dipole moment mu (Debye): 5.1965
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0611
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 1413.5084
Zero-point vibrational energy (Hartree): 0.113187
Internal energy at 0 K (Hartree): -416.855336
Internal energy at 298.15 K (Hartree): -416.847207
Enthalpy at 298.15 K (Hartree): -416.846263
Free energy at 298.15 K (Hartree): -416.888737
Heat capacity at 298.15 K (cal/mol K): 28.966
Atomization energy at 0 K (kcal/mol): -1594.3529043851
Atomization energy at 298.15 K (kcal/mol): -1602.5839399381
Atomization enthalpy at 298.15 K (kcal/mol): -1610.8808639361
Atomization free energy at 298.15 K (kcal/mol): -1492.183144023