Molecule SMILES: CCC(C)C(C)C#C
Rotational constants A, B, C (GHz): 3.37358, 1.22184, 0.96032
Dipole moment mu (Debye): 0.6727
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1282.6668
Zero-point vibrational energy (Hartree): 0.197546
Internal energy at 0 K (Hartree): -313.048996
Internal energy at 298.15 K (Hartree): -313.038745
Enthalpy at 298.15 K (Hartree): -313.037801
Free energy at 298.15 K (Hartree): -313.083784
Heat capacity at 298.15 K (cal/mol K): 37.791
Atomization energy at 0 K (kcal/mol): -2052.580683982
Atomization energy at 298.15 K (kcal/mol): -2065.7012696631
Atomization enthalpy at 298.15 K (kcal/mol): -2078.149793205
Atomization free energy at 298.15 K (kcal/mol): -1907.79678743