Molecule SMILES: C#CC1CC2(CN2)C=C1
Rotational constants A, B, C (GHz): 4.42178, 1.01124, 0.91266
Dipole moment mu (Debye): 1.4066
Isotropic polarizability alpha (Bohr^3): 85.08
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1291.96
Zero-point vibrational energy (Hartree): 0.147903
Internal energy at 0 K (Hartree): -364.759959
Internal energy at 298.15 K (Hartree): -364.751801
Enthalpy at 298.15 K (Hartree): -364.750856
Free energy at 298.15 K (Hartree): -364.792827
Heat capacity at 298.15 K (cal/mol K): 31.879
Atomization energy at 0 K (kcal/mol): -1819.440382685
Atomization energy at 298.15 K (kcal/mol): -1830.3201337271
Atomization enthalpy at 298.15 K (kcal/mol): -1840.395418231
Atomization free energy at 298.15 K (kcal/mol): -1697.4438479591