Molecule SMILES: COC1C2COC1C=C2
Rotational constants A, B, C (GHz): 3.09423, 1.45129, 1.40087
Dipole moment mu (Debye): 1.7522
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1030.0142
Zero-point vibrational energy (Hartree): 0.160724
Internal energy at 0 K (Hartree): -423.008463
Internal energy at 298.15 K (Hartree): -423.000813
Enthalpy at 298.15 K (Hartree): -422.999869
Free energy at 298.15 K (Hartree): -423.040703
Heat capacity at 298.15 K (cal/mol K): 29.921
Atomization energy at 0 K (kcal/mol): -1850.6313450391
Atomization energy at 298.15 K (kcal/mol): -1862.7177958881
Atomization enthalpy at 298.15 K (kcal/mol): -1873.386703906
Atomization free energy at 298.15 K (kcal/mol): -1721.3513133501