Molecule SMILES: OC1CC2C1C21COC1
Rotational constants A, B, C (GHz): 4.20388, 1.02556, 1.01834
Dipole moment mu (Debye): 2.0279
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1233.2613
Zero-point vibrational energy (Hartree): 0.15913
Internal energy at 0 K (Hartree): -422.958978
Internal energy at 298.15 K (Hartree): -422.950807
Enthalpy at 298.15 K (Hartree): -422.949862
Free energy at 298.15 K (Hartree): -422.991903
Heat capacity at 298.15 K (cal/mol K): 31.204
Atomization energy at 0 K (kcal/mol): -1819.5790621741
Atomization energy at 298.15 K (kcal/mol): -1831.3385808341
Atomization enthalpy at 298.15 K (kcal/mol): -1842.006861343
Atomization free energy at 298.15 K (kcal/mol): -1690.7288741501