Molecule SMILES: C1OC2C3COCC12O3
Rotational constants A, B, C (GHz): 2.99003, 1.77172, 1.57608
Dipole moment mu (Debye): 1.0012
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 900.1683
Zero-point vibrational energy (Hartree): 0.13659
Internal energy at 0 K (Hartree): -458.808679
Internal energy at 298.15 K (Hartree): -458.801909
Enthalpy at 298.15 K (Hartree): -458.800965
Free energy at 298.15 K (Hartree): -458.839555
Heat capacity at 298.15 K (cal/mol K): 27.564
Atomization energy at 0 K (kcal/mol): -1588.9318541341
Atomization energy at 298.15 K (kcal/mol): -1599.7927799061
Atomization enthalpy at 298.15 K (kcal/mol): -1609.2756959141
Atomization free energy at 298.15 K (kcal/mol): -1471.9108382691