Molecule SMILES: CC#CCC(O)C(C)O
Rotational constants A, B, C (GHz): 4.30022, 0.66734, 0.64264
Dipole moment mu (Debye): 2.5434
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0459
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1839.594
Zero-point vibrational energy (Hartree): 0.179302
Internal energy at 0 K (Hartree): -424.209731
Internal energy at 298.15 K (Hartree): -424.19852
Enthalpy at 298.15 K (Hartree): -424.197576
Free energy at 298.15 K (Hartree): -424.247285
Heat capacity at 298.15 K (cal/mol K): 39.646
Atomization energy at 0 K (kcal/mol): -1976.586206537
Atomization energy at 298.15 K (kcal/mol): -1988.215203325
Atomization enthalpy at 298.15 K (kcal/mol): -2000.0701033531
Atomization free energy at 298.15 K (kcal/mol): -1837.269795902