Molecule SMILES: CC(C)(O)C(O)CC#C
Rotational constants A, B, C (GHz): 3.11854, 0.98047, 0.88699
Dipole moment mu (Debye): 1.691
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 1399.683
Zero-point vibrational energy (Hartree): 0.178555
Internal energy at 0 K (Hartree): -424.201646
Internal energy at 298.15 K (Hartree): -424.190999
Enthalpy at 298.15 K (Hartree): -424.190054
Free energy at 298.15 K (Hartree): -424.236595
Heat capacity at 298.15 K (cal/mol K): 40.538
Atomization energy at 0 K (kcal/mol): -1971.512796272
Atomization energy at 298.15 K (kcal/mol): -1983.495708136
Atomization enthalpy at 298.15 K (kcal/mol): -1995.349980655
Atomization free energy at 298.15 K (kcal/mol): -1830.561724692