Molecule SMILES: O=CC1C2C3OC1OC23
Rotational constants A, B, C (GHz): 3.83919, 1.362, 1.34752
Dipole moment mu (Debye): 2.7777
Isotropic polarizability alpha (Bohr^3): 63.54
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 960.5224
Zero-point vibrational energy (Hartree): 0.113796
Internal energy at 0 K (Hartree): -457.74976
Internal energy at 298.15 K (Hartree): -457.743286
Enthalpy at 298.15 K (Hartree): -457.742342
Free energy at 298.15 K (Hartree): -457.781123
Heat capacity at 298.15 K (cal/mol K): 25.248
Atomization energy at 0 K (kcal/mol): -1552.3022712771
Atomization energy at 298.15 K (kcal/mol): -1561.571834225
Atomization enthalpy at 298.15 K (kcal/mol): -1569.868758223
Atomization free energy at 298.15 K (kcal/mol): -1448.9578140671