Molecule SMILES: CC1C2CNC12C#N
Rotational constants A, B, C (GHz): 3.40228, 1.77242, 1.44949
Dipole moment mu (Debye): 3.8777
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0058
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 902.9895
Zero-point vibrational energy (Hartree): 0.131534
Internal energy at 0 K (Hartree): -342.752455
Internal energy at 298.15 K (Hartree): -342.744998
Enthalpy at 298.15 K (Hartree): -342.744053
Free energy at 298.15 K (Hartree): -342.784038
Heat capacity at 298.15 K (cal/mol K): 27.941
Atomization energy at 0 K (kcal/mol): -1569.975434753
Atomization energy at 298.15 K (kcal/mol): -1579.5167090981
Atomization enthalpy at 298.15 K (kcal/mol): -1588.406629101
Atomization free energy at 298.15 K (kcal/mol): -1462.6770433341