Molecule SMILES: CCC#CC1CC1CC
Rotational constants A, B, C (GHz): 3.4372, 0.64374, 0.5744
Dipole moment mu (Debye): 0.1344
Isotropic polarizability alpha (Bohr^3): 97.8
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 2060.2769
Zero-point vibrational energy (Hartree): 0.204287
Internal energy at 0 K (Hartree): -351.130811
Internal energy at 298.15 K (Hartree): -351.119981
Enthalpy at 298.15 K (Hartree): -351.119037
Free energy at 298.15 K (Hartree): -351.168159
Heat capacity at 298.15 K (cal/mol K): 38.759
Atomization energy at 0 K (kcal/mol): -2200.072281869
Atomization energy at 298.15 K (kcal/mol): -2213.7187200921
Atomization enthalpy at 298.15 K (kcal/mol): -2226.75961213
Atomization free energy at 298.15 K (kcal/mol): -2047.7676899521