Molecule SMILES: CC1=CC2COC(C1)O2
Rotational constants A, B, C (GHz): 3.11794, 1.50272, 1.3295
Dipole moment mu (Debye): 1.4563
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1041.6825
Zero-point vibrational energy (Hartree): 0.16134
Internal energy at 0 K (Hartree): -423.046852
Internal energy at 298.15 K (Hartree): -423.039418
Enthalpy at 298.15 K (Hartree): -423.038474
Free energy at 298.15 K (Hartree): -423.078531
Heat capacity at 298.15 K (cal/mol K): 29.651
Atomization energy at 0 K (kcal/mol): -1874.7207880401
Atomization energy at 298.15 K (kcal/mol): -1886.9427808331
Atomization enthalpy at 298.15 K (kcal/mol): -1897.611688851
Atomization free energy at 298.15 K (kcal/mol): -1745.0887238021