Molecule SMILES: CC(C)C(C)CC#C
Rotational constants A, B, C (GHz): 3.75192, 1.11137, 0.917
Dipole moment mu (Debye): 0.7805
Isotropic polarizability alpha (Bohr^3): 84.39
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1324.0763
Zero-point vibrational energy (Hartree): 0.1973
Internal energy at 0 K (Hartree): -313.049303
Internal energy at 298.15 K (Hartree): -313.039047
Enthalpy at 298.15 K (Hartree): -313.038103
Free energy at 298.15 K (Hartree): -313.084353
Heat capacity at 298.15 K (cal/mol K): 37.81
Atomization energy at 0 K (kcal/mol): -2052.773329245
Atomization energy at 298.15 K (kcal/mol): -2065.890777381
Atomization enthalpy at 298.15 K (kcal/mol): -2078.339300923
Atomization free energy at 298.15 K (kcal/mol): -1908.1538400511