Molecule SMILES: C(CC(=O)CCO)CO
Rotational constants A, B, C (GHz): 6.77776, 0.47874, 0.45338
Dipole moment mu (Debye): 2.4088
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0107
HOMO-LUMO gap (Hartree): 0.2354
Electronic spatial extent r2 (Bohr^2): 2350.0862
Zero-point vibrational energy (Hartree): 0.17892
Internal energy at 0 K (Hartree): -461.371492
Internal energy at 298.15 K (Hartree): -461.360051
Enthalpy at 298.15 K (Hartree): -461.359106
Free energy at 298.15 K (Hartree): -461.410239
Heat capacity at 298.15 K (cal/mol K): 38.567
Atomization energy at 0 K (kcal/mol): -1941.4168371231
Atomization energy at 298.15 K (kcal/mol): -1952.900879332
Atomization enthalpy at 298.15 K (kcal/mol): -1964.755151851
Atomization free energy at 298.15 K (kcal/mol): -1802.593021053