Molecule SMILES: CC12COC1C=CC2O
Rotational constants A, B, C (GHz): 2.1741, 1.8179, 1.41793
Dipole moment mu (Debye): 0.8391
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1012.345
Zero-point vibrational energy (Hartree): 0.159466
Internal energy at 0 K (Hartree): -423.013765
Internal energy at 298.15 K (Hartree): -423.005512
Enthalpy at 298.15 K (Hartree): -423.004568
Free energy at 298.15 K (Hartree): -423.046478
Heat capacity at 298.15 K (cal/mol K): 32.038
Atomization energy at 0 K (kcal/mol): -1853.958397757
Atomization energy at 298.15 K (kcal/mol): -1865.666460679
Atomization enthalpy at 298.15 K (kcal/mol): -1876.335368697
Atomization free energy at 298.15 K (kcal/mol): -1724.975177825