Molecule SMILES: CCOC1C2C=CC1O2
Rotational constants A, B, C (GHz): 3.89288, 1.04191, 0.99642
Dipole moment mu (Debye): 1.9479
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1280.868
Zero-point vibrational energy (Hartree): 0.158617
Internal energy at 0 K (Hartree): -422.966778
Internal energy at 298.15 K (Hartree): -422.958518
Enthalpy at 298.15 K (Hartree): -422.957574
Free energy at 298.15 K (Hartree): -423.000489
Heat capacity at 298.15 K (cal/mol K): 31.185
Atomization energy at 0 K (kcal/mol): -1824.473632374
Atomization energy at 298.15 K (kcal/mol): -1836.1773027331
Atomization enthalpy at 298.15 K (kcal/mol): -1846.846210751
Atomization free energy at 298.15 K (kcal/mol): -1696.1166664241