Molecule SMILES: OCC#CCC(O)CO
Rotational constants A, B, C (GHz): 4.25221, 0.55527, 0.52075
Dipole moment mu (Debye): 2.5866
Isotropic polarizability alpha (Bohr^3): 77.3
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2807
Electronic spatial extent r2 (Bohr^2): 2086.6264
Zero-point vibrational energy (Hartree): 0.156528
Internal energy at 0 K (Hartree): -460.11623
Internal energy at 298.15 K (Hartree): -460.10533
Enthalpy at 298.15 K (Hartree): -460.104386
Free energy at 298.15 K (Hartree): -460.154567
Heat capacity at 298.15 K (cal/mol K): 37.616
Atomization energy at 0 K (kcal/mol): -1781.5802546791
Atomization energy at 298.15 K (kcal/mol): -1791.626673769
Atomization enthalpy at 298.15 K (kcal/mol): -1802.295581787
Atomization free energy at 298.15 K (kcal/mol): -1655.870121691