Molecule SMILES: O=CC1CC2C(C#N)N12
Rotational constants A, B, C (GHz): 2.23596, 1.85913, 1.26595
Dipole moment mu (Debye): 4.606
Isotropic polarizability alpha (Bohr^3): 69.06
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 984.2039
Zero-point vibrational energy (Hartree): 0.111926
Internal energy at 0 K (Hartree): -416.769522
Internal energy at 298.15 K (Hartree): -416.761617
Enthalpy at 298.15 K (Hartree): -416.760673
Free energy at 298.15 K (Hartree): -416.802407
Heat capacity at 298.15 K (cal/mol K): 28.596
Atomization energy at 0 K (kcal/mol): -1540.5038470591
Atomization energy at 298.15 K (kcal/mol): -1548.875444628
Atomization enthalpy at 298.15 K (kcal/mol): -1557.172368626
Atomization free energy at 298.15 K (kcal/mol): -1438.0102920531