Molecule SMILES: CC#CC1CC1C1CC1
Rotational constants A, B, C (GHz): 2.52614, 0.92232, 0.74047
Dipole moment mu (Debye): 0.172
Isotropic polarizability alpha (Bohr^3): 93.46
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1621.4144
Zero-point vibrational energy (Hartree): 0.181214
Internal energy at 0 K (Hartree): -349.907407
Internal energy at 298.15 K (Hartree): -349.897413
Enthalpy at 298.15 K (Hartree): -349.896469
Free energy at 298.15 K (Hartree): -349.944452
Heat capacity at 298.15 K (cal/mol K): 35.901
Atomization energy at 0 K (kcal/mol): -2060.226881147
Atomization energy at 298.15 K (kcal/mol): -2072.620811406
Atomization enthalpy at 298.15 K (kcal/mol): -2084.475711434
Atomization free energy at 298.15 K (kcal/mol): -1921.1031157751