Molecule SMILES: O=C1C2C3OC1C23
Rotational constants A, B, C (GHz): 6.0735, 2.96579, 2.56656
Dipole moment mu (Debye): 3.4963
Isotropic polarizability alpha (Bohr^3): 49.42
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2251
Electronic spatial extent r2 (Bohr^2): 528.1068
Zero-point vibrational energy (Hartree): 0.078607
Internal energy at 0 K (Hartree): -343.1903
Internal energy at 298.15 K (Hartree): -343.185401
Enthalpy at 298.15 K (Hartree): -343.184457
Free energy at 298.15 K (Hartree): -343.218829
Heat capacity at 298.15 K (cal/mol K): 19.009
Atomization energy at 0 K (kcal/mol): -1145.95066071
Atomization energy at 298.15 K (kcal/mol): -1152.6537118481
Atomization enthalpy at 298.15 K (kcal/mol): -1158.579906844
Atomization free energy at 298.15 K (kcal/mol): -1072.7090652481