Molecule SMILES: OCC(O)C(O)CO
Rotational constants A, B, C (GHz): 4.36316, 1.06506, 0.89774
Dipole moment mu (Debye): 0.0012
Isotropic polarizability alpha (Bohr^3): 60.47
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1246.9468
Zero-point vibrational energy (Hartree): 0.152196
Internal energy at 0 K (Hartree): -459.195407
Internal energy at 298.15 K (Hartree): -459.186015
Enthalpy at 298.15 K (Hartree): -459.18507
Free energy at 298.15 K (Hartree): -459.229536
Heat capacity at 298.15 K (cal/mol K): 34.069
Atomization energy at 0 K (kcal/mol): -1598.4367329571
Atomization energy at 298.15 K (kcal/mol): -1608.539627857
Atomization enthalpy at 298.15 K (kcal/mol): -1618.61553987
Atomization free energy at 298.15 K (kcal/mol): -1478.95713683