Molecule SMILES: C1CC1C#CC#N
Rotational constants A, B, C (GHz): 14.21654, 1.04443, 1.0355
Dipole moment mu (Debye): 5.7116
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2671
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1072.5538
Zero-point vibrational energy (Hartree): 0.090565
Internal energy at 0 K (Hartree): -286.218259
Internal energy at 298.15 K (Hartree): -286.211585
Enthalpy at 298.15 K (Hartree): -286.210641
Free energy at 298.15 K (Hartree): -286.249199
Heat capacity at 298.15 K (cal/mol K): 23.41
Atomization energy at 0 K (kcal/mol): -1287.900099109
Atomization energy at 298.15 K (kcal/mol): -1294.378502025
Atomization enthalpy at 298.15 K (kcal/mol): -1300.897693026
Atomization free energy at 298.15 K (kcal/mol): -1209.689887385