Molecule SMILES: CC12OC3OC1C2C3=O
Rotational constants A, B, C (GHz): 3.08568, 1.68597, 1.51901
Dipole moment mu (Debye): 3.239
Isotropic polarizability alpha (Bohr^3): 63.65
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2017
Electronic spatial extent r2 (Bohr^2): 906.1735
Zero-point vibrational energy (Hartree): 0.112904
Internal energy at 0 K (Hartree): -457.758895
Internal energy at 298.15 K (Hartree): -457.752103
Enthalpy at 298.15 K (Hartree): -457.751159
Free energy at 298.15 K (Hartree): -457.789948
Heat capacity at 298.15 K (cal/mol K): 26.915
Atomization energy at 0 K (kcal/mol): -1558.0345659921
Atomization energy at 298.15 K (kcal/mol): -1567.104581078
Atomization enthalpy at 298.15 K (kcal/mol): -1575.401505076
Atomization free energy at 298.15 K (kcal/mol): -1454.495580992