Molecule SMILES: OC1CC(=O)C(O)C1O
Rotational constants A, B, C (GHz): 2.59578, 1.49012, 1.12659
Dipole moment mu (Debye): 1.0673
Isotropic polarizability alpha (Bohr^3): 63.62
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1075.9492
Zero-point vibrational energy (Hartree): 0.135351
Internal energy at 0 K (Hartree): -496.122839
Internal energy at 298.15 K (Hartree): -496.114393
Enthalpy at 298.15 K (Hartree): -496.113449
Free energy at 298.15 K (Hartree): -496.155924
Heat capacity at 298.15 K (cal/mol K): 32.384
Atomization energy at 0 K (kcal/mol): -1649.3942288111
Atomization energy at 298.15 K (kcal/mol): -1659.20282199
Atomization enthalpy at 298.15 K (kcal/mol): -1668.6857379981
Atomization free energy at 298.15 K (kcal/mol): -1533.5033566551