Molecule SMILES: OC1(CC1CC#N)C#N
Rotational constants A, B, C (GHz): 4.22784, 0.8417, 0.79123
Dipole moment mu (Debye): 2.8499
Isotropic polarizability alpha (Bohr^3): 71.39
HOMO energy (Hartree): -0.2996
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1394.0033
Zero-point vibrational energy (Hartree): 0.111413
Internal energy at 0 K (Hartree): -416.813979
Internal energy at 298.15 K (Hartree): -416.805054
Enthalpy at 298.15 K (Hartree): -416.80411
Free energy at 298.15 K (Hartree): -416.848304
Heat capacity at 298.15 K (cal/mol K): 31.842
Atomization energy at 0 K (kcal/mol): -1568.4010146721
Atomization energy at 298.15 K (kcal/mol): -1576.1325530611
Atomization enthalpy at 298.15 K (kcal/mol): -1584.429477059
Atomization free energy at 298.15 K (kcal/mol): -1466.8110726261