Molecule SMILES: O=C1OC2C3CC3OC12
Rotational constants A, B, C (GHz): 3.21575, 1.63983, 1.4744
Dipole moment mu (Debye): 4.2365
Isotropic polarizability alpha (Bohr^3): 63.03
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 904.8822
Zero-point vibrational energy (Hartree): 0.114174
Internal energy at 0 K (Hartree): -457.764505
Internal energy at 298.15 K (Hartree): -457.758004
Enthalpy at 298.15 K (Hartree): -457.75706
Free energy at 298.15 K (Hartree): -457.795609
Heat capacity at 298.15 K (cal/mol K): 25.623
Atomization energy at 0 K (kcal/mol): -1561.5548914821
Atomization energy at 298.15 K (kcal/mol): -1570.8075116871
Atomization enthalpy at 298.15 K (kcal/mol): -1579.104435685
Atomization free energy at 298.15 K (kcal/mol): -1458.0479094411