Molecule SMILES: COC1C=CC2OC12C
Rotational constants A, B, C (GHz): 2.54584, 1.53184, 1.13159
Dipole moment mu (Debye): 2.6695
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1139.9673
Zero-point vibrational energy (Hartree): 0.157603
Internal energy at 0 K (Hartree): -422.999532
Internal energy at 298.15 K (Hartree): -422.990687
Enthalpy at 298.15 K (Hartree): -422.989743
Free energy at 298.15 K (Hartree): -423.033072
Heat capacity at 298.15 K (cal/mol K): 32.946
Atomization energy at 0 K (kcal/mol): -1845.0270621601
Atomization energy at 298.15 K (kcal/mol): -1856.3636397541
Atomization enthalpy at 298.15 K (kcal/mol): -1867.032547772
Atomization free energy at 298.15 K (kcal/mol): -1716.562792171