Molecule SMILES: OC12C3OC1C(=O)C23O
Rotational constants A, B, C (GHz): 2.15199, 1.87747, 1.5578
Dipole moment mu (Debye): 3.4618
Isotropic polarizability alpha (Bohr^3): 58.36
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 896.6859
Zero-point vibrational energy (Hartree): 0.087013
Internal energy at 0 K (Hartree): -493.619391
Internal energy at 298.15 K (Hartree): -493.611861
Enthalpy at 298.15 K (Hartree): -493.610917
Free energy at 298.15 K (Hartree): -493.651244
Heat capacity at 298.15 K (cal/mol K): 28.57
Atomization energy at 0 K (kcal/mol): -1334.1613176071
Atomization energy at 298.15 K (kcal/mol): -1340.990498054
Atomization enthalpy at 298.15 K (kcal/mol): -1348.101430042
Atomization free energy at 298.15 K (kcal/mol): -1244.2392779071