Molecule SMILES: CC1(C)CC1C#CC#C
Rotational constants A, B, C (GHz): 4.51136, 0.70174, 0.66669
Dipole moment mu (Debye): 1.6882
Isotropic polarizability alpha (Bohr^3): 102.6
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2155
Electronic spatial extent r2 (Bohr^2): 1727.8785
Zero-point vibrational energy (Hartree): 0.156218
Internal energy at 0 K (Hartree): -348.702209
Internal energy at 298.15 K (Hartree): -348.692275
Enthalpy at 298.15 K (Hartree): -348.691331
Free energy at 298.15 K (Hartree): -348.736893
Heat capacity at 298.15 K (cal/mol K): 37.188
Atomization energy at 0 K (kcal/mol): -1931.805909279
Atomization energy at 298.15 K (kcal/mol): -1942.4603845901
Atomization enthalpy at 298.15 K (kcal/mol): -1953.129292608
Atomization free energy at 298.15 K (kcal/mol): -1804.5715569301