Molecule SMILES: O=C1OC2C3OC1C23
Rotational constants A, B, C (GHz): 4.55883, 2.3632, 1.9673
Dipole moment mu (Debye): 4.6578
Isotropic polarizability alpha (Bohr^3): 52.62
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 661.8263
Zero-point vibrational energy (Hartree): 0.085269
Internal energy at 0 K (Hartree): -418.451233
Internal energy at 298.15 K (Hartree): -418.44601
Enthalpy at 298.15 K (Hartree): -418.445066
Free energy at 298.15 K (Hartree): -418.480516
Heat capacity at 298.15 K (cal/mol K): 20.718
Atomization energy at 0 K (kcal/mol): -1269.1645628961
Atomization energy at 298.15 K (kcal/mol): -1276.552853862
Atomization enthalpy at 298.15 K (kcal/mol): -1283.071417354
Atomization free energy at 298.15 K (kcal/mol): -1187.012967143