Molecule SMILES: CC(O)C1OC2COC12
Rotational constants A, B, C (GHz): 3.05979, 1.26585, 1.09062
Dipole moment mu (Debye): 1.9622
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1170.2437
Zero-point vibrational energy (Hartree): 0.158252
Internal energy at 0 K (Hartree): -460.112533
Internal energy at 298.15 K (Hartree): -460.103906
Enthalpy at 298.15 K (Hartree): -460.102962
Free energy at 298.15 K (Hartree): -460.146033
Heat capacity at 298.15 K (cal/mol K): 32.378
Atomization energy at 0 K (kcal/mol): -1779.2603539061
Atomization energy at 298.15 K (kcal/mol): -1790.733100953
Atomization enthalpy at 298.15 K (kcal/mol): -1801.402008971
Atomization free energy at 298.15 K (kcal/mol): -1650.514959885