Molecule SMILES: CC1C2OC3C1(O)C23O
Rotational constants A, B, C (GHz): 2.41337, 1.72889, 1.34577
Dipole moment mu (Debye): 0.6832
Isotropic polarizability alpha (Bohr^3): 67.43
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1001.4826
Zero-point vibrational energy (Hartree): 0.134013
Internal energy at 0 K (Hartree): -458.878266
Internal energy at 298.15 K (Hartree): -458.869979
Enthalpy at 298.15 K (Hartree): -458.869034
Free energy at 298.15 K (Hartree): -458.91052
Heat capacity at 298.15 K (cal/mol K): 32.262
Atomization energy at 0 K (kcal/mol): -1632.5983229171
Atomization energy at 298.15 K (kcal/mol): -1642.507317536
Atomization enthalpy at 298.15 K (kcal/mol): -1651.989606035
Atomization free energy at 298.15 K (kcal/mol): -1516.4420144541