Molecule SMILES: CC(CCCCO)C#C
Rotational constants A, B, C (GHz): 4.56759, 0.50671, 0.46988
Dipole moment mu (Debye): 1.8661
Isotropic polarizability alpha (Bohr^3): 89.27
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3153
Electronic spatial extent r2 (Bohr^2): 2312.6486
Zero-point vibrational energy (Hartree): 0.202775
Internal energy at 0 K (Hartree): -388.259217
Internal energy at 298.15 K (Hartree): -388.247736
Enthalpy at 298.15 K (Hartree): -388.246792
Free energy at 298.15 K (Hartree): -388.296835
Heat capacity at 298.15 K (cal/mol K): 40.782
Atomization energy at 0 K (kcal/mol): -2143.97234976
Atomization energy at 298.15 K (kcal/mol): -2157.2096521151
Atomization enthalpy at 298.15 K (kcal/mol): -2170.250544153
Atomization free energy at 298.15 K (kcal/mol): -1991.5811616011