Molecule SMILES: CC(O)C1(O)CC2OC12
Rotational constants A, B, C (GHz): 2.73095, 1.32158, 1.26421
Dipole moment mu (Debye): 1.5514
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1103.8774
Zero-point vibrational energy (Hartree): 0.15706
Internal energy at 0 K (Hartree): -460.11928
Internal energy at 298.15 K (Hartree): -460.110312
Enthalpy at 298.15 K (Hartree): -460.109367
Free energy at 298.15 K (Hartree): -460.152461
Heat capacity at 298.15 K (cal/mol K): 34.672
Atomization energy at 0 K (kcal/mol): -1783.4941571291
Atomization energy at 298.15 K (kcal/mol): -1794.752923607
Atomization enthalpy at 298.15 K (kcal/mol): -1805.421204116
Atomization free energy at 298.15 K (kcal/mol): -1654.5485877371