Molecule SMILES: CC12COC3C1C(O)C23
Rotational constants A, B, C (GHz): 2.97764, 1.70538, 1.26926
Dipole moment mu (Debye): 1.7473
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1008.9565
Zero-point vibrational energy (Hartree): 0.159959
Internal energy at 0 K (Hartree): -422.978424
Internal energy at 298.15 K (Hartree): -422.970806
Enthalpy at 298.15 K (Hartree): -422.969862
Free energy at 298.15 K (Hartree): -423.009906
Heat capacity at 298.15 K (cal/mol K): 30.968
Atomization energy at 0 K (kcal/mol): -1831.7816021881
Atomization energy at 298.15 K (kcal/mol): -1843.888133325
Atomization enthalpy at 298.15 K (kcal/mol): -1854.557041343
Atomization free energy at 298.15 K (kcal/mol): -1702.025918677