Molecule SMILES: CC#CC1(C)CC=CC1
Rotational constants A, B, C (GHz): 3.32248, 0.90763, 0.88093
Dipole moment mu (Debye): 0.2093
Isotropic polarizability alpha (Bohr^3): 92.69
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1475.5532
Zero-point vibrational energy (Hartree): 0.181486
Internal energy at 0 K (Hartree): -349.950721
Internal energy at 298.15 K (Hartree): -349.940918
Enthalpy at 298.15 K (Hartree): -349.939974
Free energy at 298.15 K (Hartree): -349.986528
Heat capacity at 298.15 K (cal/mol K): 35.979
Atomization energy at 0 K (kcal/mol): -2087.406805973
Atomization energy at 298.15 K (kcal/mol): -2099.9205904511
Atomization enthalpy at 298.15 K (kcal/mol): -2111.775490479
Atomization free energy at 298.15 K (kcal/mol): -1947.5061844591