Molecule SMILES: c1conc1C2COC2
Rotational constants A, B, C (GHz): 4.67788, 1.0525, 0.98175
Dipole moment mu (Debye): 1.355
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1191.1213
Zero-point vibrational energy (Hartree): 0.125757
Internal energy at 0 K (Hartree): -437.85272
Internal energy at 298.15 K (Hartree): -437.845347
Enthalpy at 298.15 K (Hartree): -437.844403
Free energy at 298.15 K (Hartree): -437.885843
Heat capacity at 298.15 K (cal/mol K): 26.761
Atomization energy at 0 K (kcal/mol): -1604.639659422
Atomization energy at 298.15 K (kcal/mol): -1614.233644523
Atomization enthalpy at 298.15 K (kcal/mol): -1623.123564526
Atomization free energy at 298.15 K (kcal/mol): -1495.6620539191