Molecule SMILES: CCC(CC(C)C)C#C
Rotational constants A, B, C (GHz): 1.79409, 1.03773, 0.78626
Dipole moment mu (Debye): 0.5381
Isotropic polarizability alpha (Bohr^3): 95.14
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0561
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 1646.8679
Zero-point vibrational energy (Hartree): 0.225738
Internal energy at 0 K (Hartree): -352.339385
Internal energy at 298.15 K (Hartree): -352.327717
Enthalpy at 298.15 K (Hartree): -352.326773
Free energy at 298.15 K (Hartree): -352.376733
Heat capacity at 298.15 K (cal/mol K): 42.71
Atomization energy at 0 K (kcal/mol): -2330.611724121
Atomization energy at 298.15 K (kcal/mol): -2345.5094152901
Atomization enthalpy at 298.15 K (kcal/mol): -2359.736299338
Atomization free energy at 298.15 K (kcal/mol): -2164.9361704321