Molecule SMILES: OC1C2C3OC3C(=O)C12
Rotational constants A, B, C (GHz): 2.48835, 1.82982, 1.48246
Dipole moment mu (Debye): 3.6453
Isotropic polarizability alpha (Bohr^3): 64.56
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0473
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 912.1887
Zero-point vibrational energy (Hartree): 0.113305
Internal energy at 0 K (Hartree): -457.736825
Internal energy at 298.15 K (Hartree): -457.730039
Enthalpy at 298.15 K (Hartree): -457.729095
Free energy at 298.15 K (Hartree): -457.767982
Heat capacity at 298.15 K (cal/mol K): 27.192
Atomization energy at 0 K (kcal/mol): -1544.1854423621
Atomization energy at 298.15 K (kcal/mol): -1553.259222502
Atomization enthalpy at 298.15 K (kcal/mol): -1561.5561465
Atomization free energy at 298.15 K (kcal/mol): -1440.711718298