Molecule SMILES: CC1=CCC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.23003, 1.61345, 1.35155
Dipole moment mu (Debye): 4.1012
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1057.177
Zero-point vibrational energy (Hartree): 0.148606
Internal energy at 0 K (Hartree): -364.836896
Internal energy at 298.15 K (Hartree): -364.828794
Enthalpy at 298.15 K (Hartree): -364.82785
Free energy at 298.15 K (Hartree): -364.869537
Heat capacity at 298.15 K (cal/mol K): 30.927
Atomization energy at 0 K (kcal/mol): -1867.7190426181
Atomization energy at 298.15 K (kcal/mol): -1878.6339341641
Atomization enthalpy at 298.15 K (kcal/mol): -1888.709846177
Atomization free energy at 298.15 K (kcal/mol): -1745.5800633491