Molecule SMILES: COCCc1ccoc1
Rotational constants A, B, C (GHz): 5.64911, 0.66633, 0.63737
Dipole moment mu (Debye): 1.0879
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1761.0924
Zero-point vibrational energy (Hartree): 0.159222
Internal energy at 0 K (Hartree): -423.041588
Internal energy at 298.15 K (Hartree): -423.032549
Enthalpy at 298.15 K (Hartree): -423.031605
Free energy at 298.15 K (Hartree): -423.076736
Heat capacity at 298.15 K (cal/mol K): 32.116
Atomization energy at 0 K (kcal/mol): -1871.4175806641
Atomization energy at 298.15 K (kcal/mol): -1882.6324215121
Atomization enthalpy at 298.15 K (kcal/mol): -1893.30132953
Atomization free energy at 298.15 K (kcal/mol): -1743.9623451471