Molecule SMILES: CC(C#C)C(C)(C)C
Rotational constants A, B, C (GHz): 2.63262, 1.64394, 1.33227
Dipole moment mu (Debye): 0.5563
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): 0.0544
HOMO-LUMO gap (Hartree): 0.3126
Electronic spatial extent r2 (Bohr^2): 1071.518
Zero-point vibrational energy (Hartree): 0.196615
Internal energy at 0 K (Hartree): -313.051001
Internal energy at 298.15 K (Hartree): -313.040779
Enthalpy at 298.15 K (Hartree): -313.039835
Free energy at 298.15 K (Hartree): -313.084948
Heat capacity at 298.15 K (cal/mol K): 38.833
Atomization energy at 0 K (kcal/mol): -2053.838839527
Atomization energy at 298.15 K (kcal/mol): -2066.977622969
Atomization enthalpy at 298.15 K (kcal/mol): -2079.426146511
Atomization free energy at 298.15 K (kcal/mol): -1908.527207906