Molecule SMILES: C#CC1=CCC2(C1)CC2
Rotational constants A, B, C (GHz): 4.3272, 0.99585, 0.87984
Dipole moment mu (Debye): 0.6756
Isotropic polarizability alpha (Bohr^3): 91.73
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1344.3548
Zero-point vibrational energy (Hartree): 0.158952
Internal energy at 0 K (Hartree): -348.728377
Internal energy at 298.15 K (Hartree): -348.719983
Enthalpy at 298.15 K (Hartree): -348.719039
Free energy at 298.15 K (Hartree): -348.761626
Heat capacity at 298.15 K (cal/mol K): 32.855
Atomization energy at 0 K (kcal/mol): -1948.2265647911
Atomization energy at 298.15 K (kcal/mol): -1959.8474039621
Atomization enthalpy at 298.15 K (kcal/mol): -1970.51631198
Atomization free energy at 298.15 K (kcal/mol): -1820.091737027