Molecule SMILES: OC1C(O)C2COCC12
Rotational constants A, B, C (GHz): 2.47013, 1.74681, 1.49748
Dipole moment mu (Debye): 2.5103
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 966.1234
Zero-point vibrational energy (Hartree): 0.162043
Internal energy at 0 K (Hartree): -460.151656
Internal energy at 298.15 K (Hartree): -460.144253
Enthalpy at 298.15 K (Hartree): -460.143309
Free energy at 298.15 K (Hartree): -460.18331
Heat capacity at 298.15 K (cal/mol K): 30.074
Atomization energy at 0 K (kcal/mol): -1803.8103885131
Atomization energy at 298.15 K (kcal/mol): -1816.051206576
Atomization enthalpy at 298.15 K (kcal/mol): -1826.720114594
Atomization free energy at 298.15 K (kcal/mol): -1673.906612878