Molecule SMILES: CC#CC1=CC(C)CC1
Rotational constants A, B, C (GHz): 4.66295, 0.71496, 0.64285
Dipole moment mu (Debye): 0.2908
Isotropic polarizability alpha (Bohr^3): 101.06
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2056
Electronic spatial extent r2 (Bohr^2): 1817.3206
Zero-point vibrational energy (Hartree): 0.181855
Internal energy at 0 K (Hartree): -349.962822
Internal energy at 298.15 K (Hartree): -349.95284
Enthalpy at 298.15 K (Hartree): -349.951896
Free energy at 298.15 K (Hartree): -349.999473
Heat capacity at 298.15 K (cal/mol K): 35.748
Atomization energy at 0 K (kcal/mol): -2095.0002923821
Atomization energy at 298.15 K (kcal/mol): -2107.4017527491
Atomization enthalpy at 298.15 K (kcal/mol): -2119.256652777
Atomization free energy at 298.15 K (kcal/mol): -1955.6292884641