Molecule SMILES: CC1C2OC1C21COC1
Rotational constants A, B, C (GHz): 4.24055, 1.17582, 1.0416
Dipole moment mu (Debye): 1.9845
Isotropic polarizability alpha (Bohr^3): 75.49
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 1185.0074
Zero-point vibrational energy (Hartree): 0.158552
Internal energy at 0 K (Hartree): -422.928434
Internal energy at 298.15 K (Hartree): -422.920435
Enthalpy at 298.15 K (Hartree): -422.919491
Free energy at 298.15 K (Hartree): -422.961074
Heat capacity at 298.15 K (cal/mol K): 30.719
Atomization energy at 0 K (kcal/mol): -1800.4124272781
Atomization energy at 298.15 K (kcal/mol): -1812.279877486
Atomization enthalpy at 298.15 K (kcal/mol): -1822.948785504
Atomization free energy at 298.15 K (kcal/mol): -1671.383399189