Molecule SMILES: CC1(O)C(O)C2COC12
Rotational constants A, B, C (GHz): 2.24245, 1.66398, 1.39553
Dipole moment mu (Debye): 0.7557
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1027.7593
Zero-point vibrational energy (Hartree): 0.157463
Internal energy at 0 K (Hartree): -460.11964
Internal energy at 298.15 K (Hartree): -460.110656
Enthalpy at 298.15 K (Hartree): -460.109712
Free energy at 298.15 K (Hartree): -460.153205
Heat capacity at 298.15 K (cal/mol K): 34.175
Atomization energy at 0 K (kcal/mol): -1783.7200603691
Atomization energy at 298.15 K (kcal/mol): -1794.9687867031
Atomization enthalpy at 298.15 K (kcal/mol): -1805.6376947211
Atomization free energy at 298.15 K (kcal/mol): -1655.015454433