Molecule SMILES: CC12COC3C1CC23O
Rotational constants A, B, C (GHz): 2.10839, 1.98024, 1.70014
Dipole moment mu (Debye): 1.5073
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 946.4899
Zero-point vibrational energy (Hartree): 0.15949
Internal energy at 0 K (Hartree): -422.987482
Internal energy at 298.15 K (Hartree): -422.979631
Enthalpy at 298.15 K (Hartree): -422.978687
Free energy at 298.15 K (Hartree): -423.019199
Heat capacity at 298.15 K (cal/mol K): 31.521
Atomization energy at 0 K (kcal/mol): -1837.4655787101
Atomization energy at 298.15 K (kcal/mol): -1849.42590025
Atomization enthalpy at 298.15 K (kcal/mol): -1860.094808268
Atomization free energy at 298.15 K (kcal/mol): -1707.857359814