Molecule SMILES: CC12OC1C1C(O)C21C
Rotational constants A, B, C (GHz): 2.24811, 1.79085, 1.33126
Dipole moment mu (Debye): 3.2503
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1045.2986
Zero-point vibrational energy (Hartree): 0.157027
Internal energy at 0 K (Hartree): -422.954595
Internal energy at 298.15 K (Hartree): -422.945994
Enthalpy at 298.15 K (Hartree): -422.94505
Free energy at 298.15 K (Hartree): -422.987081
Heat capacity at 298.15 K (cal/mol K): 33.931
Atomization energy at 0 K (kcal/mol): -1816.8286902271
Atomization energy at 298.15 K (kcal/mol): -1828.3183800171
Atomization enthalpy at 298.15 K (kcal/mol): -1838.987288035
Atomization free energy at 298.15 K (kcal/mol): -1687.7030257521