Molecule SMILES: OC1(CCC1C#N)C#N
Rotational constants A, B, C (GHz): 2.39208, 1.37099, 1.11655
Dipole moment mu (Debye): 5.1034
Isotropic polarizability alpha (Bohr^3): 70.6
HOMO energy (Hartree): -0.3124
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2966
Electronic spatial extent r2 (Bohr^2): 1110.3168
Zero-point vibrational energy (Hartree): 0.111963
Internal energy at 0 K (Hartree): -416.815481
Internal energy at 298.15 K (Hartree): -416.806875
Enthalpy at 298.15 K (Hartree): -416.805931
Free energy at 298.15 K (Hartree): -416.848911
Heat capacity at 298.15 K (cal/mol K): 31.17
Atomization energy at 0 K (kcal/mol): -1569.34353319
Atomization energy at 298.15 K (kcal/mol): -1577.27524695
Atomization enthalpy at 298.15 K (kcal/mol): -1585.572170948
Atomization free energy at 298.15 K (kcal/mol): -1467.191970589