Molecule SMILES: CCOc1conc1C
Rotational constants A, B, C (GHz): 3.19538, 1.05974, 0.80787
Dipole moment mu (Debye): 3.801
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1412.5431
Zero-point vibrational energy (Hartree): 0.146332
Internal energy at 0 K (Hartree): -439.079304
Internal energy at 298.15 K (Hartree): -439.070146
Enthalpy at 298.15 K (Hartree): -439.069201
Free energy at 298.15 K (Hartree): -439.113919
Heat capacity at 298.15 K (cal/mol K): 32.573
Atomization energy at 0 K (kcal/mol): -1746.4805387641
Atomization energy at 298.15 K (kcal/mol): -1756.731525788
Atomization enthalpy at 298.15 K (kcal/mol): -1766.806810292
Atomization free energy at 298.15 K (kcal/mol): -1625.0682149171