Molecule SMILES: CC1C(CC#N)C1C#N
Rotational constants A, B, C (GHz): 2.3355, 1.19211, 0.94542
Dipole moment mu (Debye): 5.9626
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.3004
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1270.4261
Zero-point vibrational energy (Hartree): 0.135637
Internal energy at 0 K (Hartree): -380.892238
Internal energy at 298.15 K (Hartree): -380.883029
Enthalpy at 298.15 K (Hartree): -380.882084
Free energy at 298.15 K (Hartree): -380.926992
Heat capacity at 298.15 K (cal/mol K): 32.633
Atomization energy at 0 K (kcal/mol): -1753.8424743521
Atomization energy at 298.15 K (kcal/mol): -1763.1735331821
Atomization enthalpy at 298.15 K (kcal/mol): -1772.655821681
Atomization free energy at 298.15 K (kcal/mol): -1639.406795567