Molecule SMILES: CC12OC(CC1O)C2O
Rotational constants A, B, C (GHz): 2.24868, 1.73391, 1.46284
Dipole moment mu (Debye): 2.8756
Isotropic polarizability alpha (Bohr^3): 70.41
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1002.3643
Zero-point vibrational energy (Hartree): 0.158943
Internal energy at 0 K (Hartree): -460.146549
Internal energy at 298.15 K (Hartree): -460.13812
Enthalpy at 298.15 K (Hartree): -460.137175
Free energy at 298.15 K (Hartree): -460.178956
Heat capacity at 298.15 K (cal/mol K): 33.267
Atomization energy at 0 K (kcal/mol): -1800.6057000501
Atomization energy at 298.15 K (kcal/mol): -1812.2026938791
Atomization enthalpy at 298.15 K (kcal/mol): -1822.8709743881
Atomization free energy at 298.15 K (kcal/mol): -1671.1744386921