Molecule SMILES: CC(O)C(O)C1COC1
Rotational constants A, B, C (GHz): 2.83942, 1.08047, 0.8376
Dipole moment mu (Debye): 3.6179
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1396.8143
Zero-point vibrational energy (Hartree): 0.180411
Internal energy at 0 K (Hartree): -461.332286
Internal energy at 298.15 K (Hartree): -461.32206
Enthalpy at 298.15 K (Hartree): -461.321116
Free energy at 298.15 K (Hartree): -461.367963
Heat capacity at 298.15 K (cal/mol K): 36.907
Atomization energy at 0 K (kcal/mol): -1916.8147192691
Atomization energy at 298.15 K (kcal/mol): -1929.0611849131
Atomization enthalpy at 298.15 K (kcal/mol): -1940.9160849411
Atomization free energy at 298.15 K (kcal/mol): -1776.064450569