Molecule SMILES: CC(C)C(C)(C)C#C
Rotational constants A, B, C (GHz): 2.52485, 1.67379, 1.36004
Dipole moment mu (Debye): 0.5638
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1069.2119
Zero-point vibrational energy (Hartree): 0.1967
Internal energy at 0 K (Hartree): -313.049159
Internal energy at 298.15 K (Hartree): -313.038888
Enthalpy at 298.15 K (Hartree): -313.037943
Free energy at 298.15 K (Hartree): -313.083162
Heat capacity at 298.15 K (cal/mol K): 38.911
Atomization energy at 0 K (kcal/mol): -2052.682967949
Atomization energy at 298.15 K (kcal/mol): -2065.79100345
Atomization enthalpy at 298.15 K (kcal/mol): -2078.238899483
Atomization free energy at 298.15 K (kcal/mol): -1907.4064768321