Molecule SMILES: CC#CC(C)(C)C
Rotational constants A, B, C (GHz): 4.39373, 1.35983, 1.35982
Dipole moment mu (Debye): 0.1784
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1045.3699
Zero-point vibrational energy (Hartree): 0.168385
Internal energy at 0 K (Hartree): -273.775864
Internal energy at 298.15 K (Hartree): -273.766335
Enthalpy at 298.15 K (Hartree): -273.765391
Free energy at 298.15 K (Hartree): -273.810583
Heat capacity at 298.15 K (cal/mol K): 33.532
Atomization energy at 0 K (kcal/mol): -1785.378566656
Atomization energy at 298.15 K (kcal/mol): -1796.2859280941
Atomization enthalpy at 298.15 K (kcal/mol): -1806.95609113
Atomization free energy at 298.15 K (kcal/mol): -1663.04945216