Molecule SMILES: OC1CC23OC(C2O)C13
Rotational constants A, B, C (GHz): 2.91548, 1.51581, 1.34717
Dipole moment mu (Debye): 3.1479
Isotropic polarizability alpha (Bohr^3): 69.48
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 993.7379
Zero-point vibrational energy (Hartree): 0.134548
Internal energy at 0 K (Hartree): -458.800994
Internal energy at 298.15 K (Hartree): -458.793396
Enthalpy at 298.15 K (Hartree): -458.792451
Free energy at 298.15 K (Hartree): -458.832535
Heat capacity at 298.15 K (cal/mol K): 30.816
Atomization energy at 0 K (kcal/mol): -1584.1094474691
Atomization energy at 298.15 K (kcal/mol): -1594.450795789
Atomization enthalpy at 298.15 K (kcal/mol): -1603.933084288
Atomization free energy at 298.15 K (kcal/mol): -1467.5057250891