Molecule SMILES: OC1(CC1C#N)C#N
Rotational constants A, B, C (GHz): 4.64924, 1.33044, 1.26953
Dipole moment mu (Debye): 3.6168
Isotropic polarizability alpha (Bohr^3): 61.09
HOMO energy (Hartree): -0.3083
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 935.9008
Zero-point vibrational energy (Hartree): 0.08283
Internal energy at 0 K (Hartree): -377.52142
Internal energy at 298.15 K (Hartree): -377.513831
Enthalpy at 298.15 K (Hartree): -377.512887
Free energy at 298.15 K (Hartree): -377.553345
Heat capacity at 298.15 K (cal/mol K): 27.021
Atomization energy at 0 K (kcal/mol): -1289.008280003
Atomization energy at 298.15 K (kcal/mol): -1294.911884675
Atomization enthalpy at 298.15 K (kcal/mol): -1301.430448167
Atomization free energy at 298.15 K (kcal/mol): -1208.410396534