Molecule SMILES: CCC(C)CC(O)C#C
Rotational constants A, B, C (GHz): 2.95986, 0.75001, 0.70812
Dipole moment mu (Debye): 1.2127
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2961
Electronic spatial extent r2 (Bohr^2): 1742.278
Zero-point vibrational energy (Hartree): 0.202104
Internal energy at 0 K (Hartree): -388.261205
Internal energy at 298.15 K (Hartree): -388.249735
Enthalpy at 298.15 K (Hartree): -388.248791
Free energy at 298.15 K (Hartree): -388.298693
Heat capacity at 298.15 K (cal/mol K): 41.466
Atomization energy at 0 K (kcal/mol): -2145.2198376521
Atomization energy at 298.15 K (kcal/mol): -2158.4640426061
Atomization enthalpy at 298.15 K (kcal/mol): -2171.504934644
Atomization free energy at 298.15 K (kcal/mol): -1992.7470733231