Molecule SMILES: OCC1OC2C(O)C12
Rotational constants A, B, C (GHz): 3.77155, 1.60865, 1.43445
Dipole moment mu (Debye): 2.0997
Isotropic polarizability alpha (Bohr^3): 59.79
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 902.2791
Zero-point vibrational energy (Hartree): 0.130075
Internal energy at 0 K (Hartree): -420.813476
Internal energy at 298.15 K (Hartree): -420.805961
Enthalpy at 298.15 K (Hartree): -420.805017
Free energy at 298.15 K (Hartree): -420.845322
Heat capacity at 298.15 K (cal/mol K): 28.405
Atomization energy at 0 K (kcal/mol): -1495.790065755
Atomization energy at 298.15 K (kcal/mol): -1505.294317069
Atomization enthalpy at 298.15 K (kcal/mol): -1514.184864581
Atomization free energy at 298.15 K (kcal/mol): -1388.504852025