Molecule SMILES: O=C1OC23CCC12OC3
Rotational constants A, B, C (GHz): 2.65348, 1.8132, 1.62257
Dipole moment mu (Debye): 4.2028
Isotropic polarizability alpha (Bohr^3): 63.72
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 886.37
Zero-point vibrational energy (Hartree): 0.112717
Internal energy at 0 K (Hartree): -457.705669
Internal energy at 298.15 K (Hartree): -457.6988
Enthalpy at 298.15 K (Hartree): -457.697856
Free energy at 298.15 K (Hartree): -457.736877
Heat capacity at 298.15 K (cal/mol K): 26.764
Atomization energy at 0 K (kcal/mol): -1524.6347719581
Atomization energy at 298.15 K (kcal/mol): -1533.6564688511
Atomization enthalpy at 298.15 K (kcal/mol): -1541.953392849
Atomization free energy at 298.15 K (kcal/mol): -1421.193050853