Molecule SMILES: CC1CC(C)=C(C1)C#C
Rotational constants A, B, C (GHz): 2.71585, 1.1624, 0.84377
Dipole moment mu (Debye): 0.9074
Isotropic polarizability alpha (Bohr^3): 95.99
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2055
Electronic spatial extent r2 (Bohr^2): 1410.6593
Zero-point vibrational energy (Hartree): 0.181082
Internal energy at 0 K (Hartree): -349.960019
Internal energy at 298.15 K (Hartree): -349.950328
Enthalpy at 298.15 K (Hartree): -349.949384
Free energy at 298.15 K (Hartree): -349.994239
Heat capacity at 298.15 K (cal/mol K): 36.679
Atomization energy at 0 K (kcal/mol): -2093.241384655
Atomization energy at 298.15 K (kcal/mol): -2105.8254501411
Atomization enthalpy at 298.15 K (kcal/mol): -2117.680350169
Atomization free energy at 298.15 K (kcal/mol): -1952.3449063581