Molecule SMILES: CC(O)C(O)C1(C)CO1
Rotational constants A, B, C (GHz): 2.53958, 1.28053, 0.95405
Dipole moment mu (Debye): 1.5755
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1285.3588
Zero-point vibrational energy (Hartree): 0.179527
Internal energy at 0 K (Hartree): -461.342493
Internal energy at 298.15 K (Hartree): -461.332301
Enthalpy at 298.15 K (Hartree): -461.331357
Free energy at 298.15 K (Hartree): -461.377424
Heat capacity at 298.15 K (cal/mol K): 38.35
Atomization energy at 0 K (kcal/mol): -1923.2197036321
Atomization energy at 298.15 K (kcal/mol): -1935.487504582
Atomization enthalpy at 298.15 K (kcal/mol): -1947.34240461
Atomization free energy at 298.15 K (kcal/mol): -1782.0013132181