Molecule SMILES: CC1(O)C2C3OC2C13O
Rotational constants A, B, C (GHz): 2.69152, 1.6129, 1.46139
Dipole moment mu (Debye): 3.4745
Isotropic polarizability alpha (Bohr^3): 67.22
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 968.0632
Zero-point vibrational energy (Hartree): 0.133116
Internal energy at 0 K (Hartree): -458.863286
Internal energy at 298.15 K (Hartree): -458.855041
Enthalpy at 298.15 K (Hartree): -458.854097
Free energy at 298.15 K (Hartree): -458.895384
Heat capacity at 298.15 K (cal/mol K): 32.399
Atomization energy at 0 K (kcal/mol): -1623.1982380971
Atomization energy at 298.15 K (kcal/mol): -1633.133588094
Atomization enthalpy at 298.15 K (kcal/mol): -1642.616504102
Atomization free energy at 298.15 K (kcal/mol): -1506.94403823