Molecule SMILES: OCC12COC(CO1)C2
Rotational constants A, B, C (GHz): 3.13644, 1.4172, 1.30937
Dipole moment mu (Debye): 2.116
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 1038.6217
Zero-point vibrational energy (Hartree): 0.16111
Internal energy at 0 K (Hartree): -460.15866
Internal energy at 298.15 K (Hartree): -460.151027
Enthalpy at 298.15 K (Hartree): -460.150082
Free energy at 298.15 K (Hartree): -460.190679
Heat capacity at 298.15 K (cal/mol K): 30.359
Atomization energy at 0 K (kcal/mol): -1808.2054615491
Atomization energy at 298.15 K (kcal/mol): -1820.301952542
Atomization enthalpy at 298.15 K (kcal/mol): -1830.970233051
Atomization free energy at 298.15 K (kcal/mol): -1678.530726699