Molecule SMILES: CCC(C)C#CCCO
Rotational constants A, B, C (GHz): 5.092, 0.47816, 0.45153
Dipole moment mu (Debye): 1.3845
Isotropic polarizability alpha (Bohr^3): 92.7
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.061
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 2478.2219
Zero-point vibrational energy (Hartree): 0.203049
Internal energy at 0 K (Hartree): -388.270516
Internal energy at 298.15 K (Hartree): -388.258719
Enthalpy at 298.15 K (Hartree): -388.257775
Free energy at 298.15 K (Hartree): -388.310343
Heat capacity at 298.15 K (cal/mol K): 40.79
Atomization energy at 0 K (kcal/mol): -2151.0625739511
Atomization energy at 298.15 K (kcal/mol): -2164.1015834621
Atomization enthalpy at 298.15 K (kcal/mol): -2177.1424755
Atomization free energy at 298.15 K (kcal/mol): -2000.0575531731