Molecule SMILES: CC12OC1C1OC2C1=O
Rotational constants A, B, C (GHz): 2.88272, 1.75026, 1.41484
Dipole moment mu (Debye): 1.8351
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): -0.0225
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 923.7455
Zero-point vibrational energy (Hartree): 0.11164
Internal energy at 0 K (Hartree): -457.713582
Internal energy at 298.15 K (Hartree): -457.706455
Enthalpy at 298.15 K (Hartree): -457.705511
Free energy at 298.15 K (Hartree): -457.745095
Heat capacity at 298.15 K (cal/mol K): 27.633
Atomization energy at 0 K (kcal/mol): -1529.6002506751
Atomization energy at 298.15 K (kcal/mol): -1538.460050246
Atomization enthalpy at 298.15 K (kcal/mol): -1546.756974244
Atomization free energy at 298.15 K (kcal/mol): -1426.3499198151