Molecule SMILES: OC1(C=O)C2C3OC3C12
Rotational constants A, B, C (GHz): 4.38661, 1.26818, 1.141
Dipole moment mu (Debye): 3.8268
Isotropic polarizability alpha (Bohr^3): 66.39
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1038.4161
Zero-point vibrational energy (Hartree): 0.110366
Internal energy at 0 K (Hartree): -457.672481
Internal energy at 298.15 K (Hartree): -457.66513
Enthalpy at 298.15 K (Hartree): -457.664186
Free energy at 298.15 K (Hartree): -457.704172
Heat capacity at 298.15 K (cal/mol K): 28.765
Atomization energy at 0 K (kcal/mol): -1503.8090032661
Atomization energy at 298.15 K (kcal/mol): -1512.528240821
Atomization enthalpy at 298.15 K (kcal/mol): -1520.825164819
Atomization free energy at 298.15 K (kcal/mol): -1400.670369008