Molecule SMILES: C#CC1(CN1)C1CC1
Rotational constants A, B, C (GHz): 3.2931, 1.76715, 1.337
Dipole moment mu (Debye): 1.0401
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 952.4838
Zero-point vibrational energy (Hartree): 0.141684
Internal energy at 0 K (Hartree): -326.65004
Internal energy at 298.15 K (Hartree): -326.64217
Enthalpy at 298.15 K (Hartree): -326.641226
Free energy at 298.15 K (Hartree): -326.682155
Heat capacity at 298.15 K (cal/mol K): 30.146
Atomization energy at 0 K (kcal/mol): -1654.313271862
Atomization energy at 298.15 K (kcal/mol): -1664.4845652431
Atomization enthalpy at 298.15 K (kcal/mol): -1673.96810876
Atomization free energy at 298.15 K (kcal/mol): -1540.9713412641