Molecule SMILES: C1C(CN1)(CC#N)C#N
Rotational constants A, B, C (GHz): 2.17927, 1.44317, 1.05087
Dipole moment mu (Debye): 5.6087
Isotropic polarizability alpha (Bohr^3): 72.96
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0029
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 1149.9762
Zero-point vibrational energy (Hartree): 0.125247
Internal energy at 0 K (Hartree): -396.927642
Internal energy at 298.15 K (Hartree): -396.919138
Enthalpy at 298.15 K (Hartree): -396.918194
Free energy at 298.15 K (Hartree): -396.961265
Heat capacity at 298.15 K (cal/mol K): 30.583
Atomization energy at 0 K (kcal/mol): -1627.454631644
Atomization energy at 298.15 K (kcal/mol): -1636.338904066
Atomization enthalpy at 298.15 K (kcal/mol): -1645.228824069
Atomization free energy at 298.15 K (kcal/mol): -1518.6866141471