Molecule SMILES: CC1=CC2COC1CO2
Rotational constants A, B, C (GHz): 2.67945, 1.60612, 1.58508
Dipole moment mu (Debye): 1.4555
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 984.3755
Zero-point vibrational energy (Hartree): 0.161229
Internal energy at 0 K (Hartree): -423.028451
Internal energy at 298.15 K (Hartree): -423.020951
Enthalpy at 298.15 K (Hartree): -423.020007
Free energy at 298.15 K (Hartree): -423.060085
Heat capacity at 298.15 K (cal/mol K): 29.862
Atomization energy at 0 K (kcal/mol): -1863.1739949311
Atomization energy at 298.15 K (kcal/mol): -1875.3545721301
Atomization enthalpy at 298.15 K (kcal/mol): -1886.0234801481
Atomization free energy at 298.15 K (kcal/mol): -1733.5136927881