Molecule SMILES: COC1COCC1C
Rotational constants A, B, C (GHz): 2.63285, 1.94439, 1.30246
Dipole moment mu (Debye): 1.9058
Isotropic polarizability alpha (Bohr^3): 71.22
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1011.1828
Zero-point vibrational energy (Hartree): 0.176774
Internal energy at 0 K (Hartree): -386.135802
Internal energy at 298.15 K (Hartree): -386.127025
Enthalpy at 298.15 K (Hartree): -386.12608
Free energy at 298.15 K (Hartree): -386.169404
Heat capacity at 298.15 K (cal/mol K): 31.453
Atomization energy at 0 K (kcal/mol): -1834.0431446241
Atomization energy at 298.15 K (kcal/mol): -1846.3103180651
Atomization enthalpy at 298.15 K (kcal/mol): -1857.572222088
Atomization free energy at 298.15 K (kcal/mol): -1701.373936826