Molecule SMILES: O=CC12C3CC1OCC23
Rotational constants A, B, C (GHz): 2.90751, 1.47373, 1.41527
Dipole moment mu (Debye): 3.7047
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2241
Electronic spatial extent r2 (Bohr^2): 992.3965
Zero-point vibrational energy (Hartree): 0.137227
Internal energy at 0 K (Hartree): -421.809103
Internal energy at 298.15 K (Hartree): -421.80197
Enthalpy at 298.15 K (Hartree): -421.801026
Free energy at 298.15 K (Hartree): -421.840879
Heat capacity at 298.15 K (cal/mol K): 27.64
Atomization energy at 0 K (kcal/mol): -1725.8737707131
Atomization energy at 298.15 K (kcal/mol): -1736.507538227
Atomization enthalpy at 298.15 K (kcal/mol): -1745.990454235
Atomization free energy at 298.15 K (kcal/mol): -1609.6735366201