Molecule SMILES: C1C(COC(=O)O1)O
Rotational constants A, B, C (GHz): 5.00911, 1.53854, 1.22827
Dipole moment mu (Debye): 5.3976
Isotropic polarizability alpha (Bohr^3): 54.28
HOMO energy (Hartree): -0.2832
LUMO energy (Hartree): 0.034
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 915.1103
Zero-point vibrational energy (Hartree): 0.107617
Internal energy at 0 K (Hartree): -456.84655
Internal energy at 298.15 K (Hartree): -456.839222
Enthalpy at 298.15 K (Hartree): -456.838278
Free energy at 298.15 K (Hartree): -456.878726
Heat capacity at 298.15 K (cal/mol K): 25.965
Atomization energy at 0 K (kcal/mol): -1380.2110655721
Atomization energy at 298.15 K (kcal/mol): -1388.054928072
Atomization enthalpy at 298.15 K (kcal/mol): -1395.7594835741
Atomization free energy at 298.15 K (kcal/mol): -1286.247867912