Molecule SMILES: CCC#CCC(O)CO
Rotational constants A, B, C (GHz): 5.983, 0.51904, 0.49321
Dipole moment mu (Debye): 2.9653
Isotropic polarizability alpha (Bohr^3): 85.29
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0432
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 2252.6488
Zero-point vibrational energy (Hartree): 0.18009
Internal energy at 0 K (Hartree): -424.202259
Internal energy at 298.15 K (Hartree): -424.191113
Enthalpy at 298.15 K (Hartree): -424.190169
Free energy at 298.15 K (Hartree): -424.240648
Heat capacity at 298.15 K (cal/mol K): 38.958
Atomization energy at 0 K (kcal/mol): -1971.8974592891
Atomization energy at 298.15 K (kcal/mol): -1983.5672441621
Atomization enthalpy at 298.15 K (kcal/mol): -1995.4221441901
Atomization free energy at 298.15 K (kcal/mol): -1833.1050186691