Molecule SMILES: CC#CC1CC=C(C)C1
Rotational constants A, B, C (GHz): 4.59078, 0.72511, 0.65643
Dipole moment mu (Debye): 0.2972
Isotropic polarizability alpha (Bohr^3): 95.14
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1781.7801
Zero-point vibrational energy (Hartree): 0.181552
Internal energy at 0 K (Hartree): -349.957585
Internal energy at 298.15 K (Hartree): -349.947542
Enthalpy at 298.15 K (Hartree): -349.946598
Free energy at 298.15 K (Hartree): -349.994195
Heat capacity at 298.15 K (cal/mol K): 35.906
Atomization energy at 0 K (kcal/mol): -2091.714027749
Atomization energy at 298.15 K (kcal/mol): -2104.0772100671
Atomization enthalpy at 298.15 K (kcal/mol): -2115.932110095
Atomization free energy at 298.15 K (kcal/mol): -1952.3172959621