Molecule SMILES: CC1(CC1(C#C)C#C)C
Rotational constants A, B, C (GHz): 1.83837, 1.76444, 1.07486
Dipole moment mu (Debye): 1.1512
Isotropic polarizability alpha (Bohr^3): 89.8
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1190.1545
Zero-point vibrational energy (Hartree): 0.154697
Internal energy at 0 K (Hartree): -348.68177
Internal energy at 298.15 K (Hartree): -348.671645
Enthalpy at 298.15 K (Hartree): -348.670701
Free energy at 298.15 K (Hartree): -348.715875
Heat capacity at 298.15 K (cal/mol K): 38.57
Atomization energy at 0 K (kcal/mol): -1918.980252828
Atomization energy at 298.15 K (kcal/mol): -1929.5148739201
Atomization enthalpy at 298.15 K (kcal/mol): -1940.183781938
Atomization free energy at 298.15 K (kcal/mol): -1791.382572768