Molecule SMILES: CC#CCC12CC1CC2
Rotational constants A, B, C (GHz): 4.1425, 0.77161, 0.74213
Dipole moment mu (Debye): 0.1464
Isotropic polarizability alpha (Bohr^3): 91.53
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1649.0225
Zero-point vibrational energy (Hartree): 0.181628
Internal energy at 0 K (Hartree): -349.906787
Internal energy at 298.15 K (Hartree): -349.897118
Enthalpy at 298.15 K (Hartree): -349.896174
Free energy at 298.15 K (Hartree): -349.943177
Heat capacity at 298.15 K (cal/mol K): 35.027
Atomization energy at 0 K (kcal/mol): -2059.8378255671
Atomization energy at 298.15 K (kcal/mol): -2072.4356962511
Atomization enthalpy at 298.15 K (kcal/mol): -2084.290596279
Atomization free energy at 298.15 K (kcal/mol): -1920.3030418001