Molecule SMILES: C#CC1CC1CC1CC1
Rotational constants A, B, C (GHz): 3.18811, 0.87657, 0.78158
Dipole moment mu (Debye): 0.919
Isotropic polarizability alpha (Bohr^3): 89.08
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0511
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1536.6958
Zero-point vibrational energy (Hartree): 0.181369
Internal energy at 0 K (Hartree): -349.89601
Internal energy at 298.15 K (Hartree): -349.886582
Enthalpy at 298.15 K (Hartree): -349.885638
Free energy at 298.15 K (Hartree): -349.93112
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -2053.075161074
Atomization energy at 298.15 K (kcal/mol): -2065.8242614271
Atomization enthalpy at 298.15 K (kcal/mol): -2077.679161455
Atomization free energy at 298.15 K (kcal/mol): -1912.7371657871