Molecule SMILES: CC1(O)C2OC3C2C13O
Rotational constants A, B, C (GHz): 2.26054, 1.97741, 1.54832
Dipole moment mu (Debye): 1.986
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 927.9765
Zero-point vibrational energy (Hartree): 0.133759
Internal energy at 0 K (Hartree): -458.883481
Internal energy at 298.15 K (Hartree): -458.875383
Enthalpy at 298.15 K (Hartree): -458.874439
Free energy at 298.15 K (Hartree): -458.915355
Heat capacity at 298.15 K (cal/mol K): 32.229
Atomization energy at 0 K (kcal/mol): -1635.8707823521
Atomization energy at 298.15 K (kcal/mol): -1645.898376172
Atomization enthalpy at 298.15 K (kcal/mol): -1655.38129218
Atomization free energy at 298.15 K (kcal/mol): -1519.476020469