Molecule SMILES: CC1C2OC3C(O)C1C23
Rotational constants A, B, C (GHz): 2.25901, 2.0425, 1.59338
Dipole moment mu (Debye): 2.1611
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 940.1357
Zero-point vibrational energy (Hartree): 0.160324
Internal energy at 0 K (Hartree): -422.976354
Internal energy at 298.15 K (Hartree): -422.96878
Enthalpy at 298.15 K (Hartree): -422.967836
Free energy at 298.15 K (Hartree): -423.008305
Heat capacity at 298.15 K (cal/mol K): 30.174
Atomization energy at 0 K (kcal/mol): -1830.4826585581
Atomization energy at 298.15 K (kcal/mol): -1842.616800091
Atomization enthalpy at 298.15 K (kcal/mol): -1853.285708109
Atomization free energy at 298.15 K (kcal/mol): -1701.021276768