Molecule SMILES: CC1OC(CO)C2OC12
Rotational constants A, B, C (GHz): 2.73945, 1.3452, 1.05174
Dipole moment mu (Debye): 2.8484
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3315
Electronic spatial extent r2 (Bohr^2): 1180.8422
Zero-point vibrational energy (Hartree): 0.158877
Internal energy at 0 K (Hartree): -460.14568
Internal energy at 298.15 K (Hartree): -460.13712
Enthalpy at 298.15 K (Hartree): -460.136175
Free energy at 298.15 K (Hartree): -460.179065
Heat capacity at 298.15 K (cal/mol K): 32.301
Atomization energy at 0 K (kcal/mol): -1800.0603947291
Atomization energy at 298.15 K (kcal/mol): -1811.575184879
Atomization enthalpy at 298.15 K (kcal/mol): -1822.243465388
Atomization free energy at 298.15 K (kcal/mol): -1671.242837173