Molecule SMILES: COC1C2C3OCC1C23
Rotational constants A, B, C (GHz): 3.11942, 1.50958, 1.34432
Dipole moment mu (Debye): 2.4699
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1029.6514
Zero-point vibrational energy (Hartree): 0.160371
Internal energy at 0 K (Hartree): -422.980953
Internal energy at 298.15 K (Hartree): -422.97335
Enthalpy at 298.15 K (Hartree): -422.972406
Free energy at 298.15 K (Hartree): -423.013188
Heat capacity at 298.15 K (cal/mol K): 29.52
Atomization energy at 0 K (kcal/mol): -1833.3685724491
Atomization energy at 298.15 K (kcal/mol): -1845.4845162211
Atomization enthalpy at 298.15 K (kcal/mol): -1856.153424239
Atomization free energy at 298.15 K (kcal/mol): -1704.0854032151