Molecule SMILES: CCC(CC#C)C(C)C
Rotational constants A, B, C (GHz): 2.15836, 1.05374, 0.79879
Dipole moment mu (Debye): 0.7393
Isotropic polarizability alpha (Bohr^3): 94.76
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1562.7472
Zero-point vibrational energy (Hartree): 0.225957
Internal energy at 0 K (Hartree): -352.334583
Internal energy at 298.15 K (Hartree): -352.32305
Enthalpy at 298.15 K (Hartree): -352.322106
Free energy at 298.15 K (Hartree): -352.371504
Heat capacity at 298.15 K (cal/mol K): 42.635
Atomization energy at 0 K (kcal/mol): -2327.5984259031
Atomization energy at 298.15 K (kcal/mol): -2342.5808307871
Atomization enthalpy at 298.15 K (kcal/mol): -2356.807714835
Atomization free energy at 298.15 K (kcal/mol): -2161.6549258711