Molecule SMILES: CC1=CC2COC1C2O
Rotational constants A, B, C (GHz): 2.20755, 1.83347, 1.42426
Dipole moment mu (Debye): 1.869
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1014.1934
Zero-point vibrational energy (Hartree): 0.1607
Internal energy at 0 K (Hartree): -423.025606
Internal energy at 298.15 K (Hartree): -423.01788
Enthalpy at 298.15 K (Hartree): -423.016936
Free energy at 298.15 K (Hartree): -423.057374
Heat capacity at 298.15 K (cal/mol K): 31.097
Atomization energy at 0 K (kcal/mol): -1861.3887318261
Atomization energy at 298.15 K (kcal/mol): -1873.4274919911
Atomization enthalpy at 298.15 K (kcal/mol): -1884.096400009
Atomization free energy at 298.15 K (kcal/mol): -1731.812515889