Molecule SMILES: CC12COCC1=CCO2
Rotational constants A, B, C (GHz): 2.73117, 1.68923, 1.35485
Dipole moment mu (Debye): 1.7768
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1010.4741
Zero-point vibrational energy (Hartree): 0.160121
Internal energy at 0 K (Hartree): -423.02481
Internal energy at 298.15 K (Hartree): -423.016916
Enthalpy at 298.15 K (Hartree): -423.015972
Free energy at 298.15 K (Hartree): -423.056987
Heat capacity at 298.15 K (cal/mol K): 30.678
Atomization energy at 0 K (kcal/mol): -1860.8892346621
Atomization energy at 298.15 K (kcal/mol): -1872.822573315
Atomization enthalpy at 298.15 K (kcal/mol): -1883.491481333
Atomization free energy at 298.15 K (kcal/mol): -1731.569669906