Molecule SMILES: CCC#CC(C)(C)C
Rotational constants A, B, C (GHz): 3.78014, 0.89026, 0.86647
Dipole moment mu (Debye): 0.1425
Isotropic polarizability alpha (Bohr^3): 88
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1516.2968
Zero-point vibrational energy (Hartree): 0.197328
Internal energy at 0 K (Hartree): -313.063538
Internal energy at 298.15 K (Hartree): -313.052927
Enthalpy at 298.15 K (Hartree): -313.051982
Free energy at 298.15 K (Hartree): -313.09943
Heat capacity at 298.15 K (cal/mol K): 38.19
Atomization energy at 0 K (kcal/mol): -2061.70591986
Atomization energy at 298.15 K (kcal/mol): -2074.6006023011
Atomization enthalpy at 298.15 K (kcal/mol): -2087.048498334
Atomization free energy at 298.15 K (kcal/mol): -1917.614793244