Molecule SMILES: COC1CC1OC
Rotational constants A, B, C (GHz): 6.04547, 1.53453, 1.39264
Dipole moment mu (Debye): 1.8188
Isotropic polarizability alpha (Bohr^3): 62.15
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 927.6851
Zero-point vibrational energy (Hartree): 0.146083
Internal energy at 0 K (Hartree): -346.804974
Internal energy at 298.15 K (Hartree): -346.796793
Enthalpy at 298.15 K (Hartree): -346.795849
Free energy at 298.15 K (Hartree): -346.837591
Heat capacity at 298.15 K (cal/mol K): 28.422
Atomization energy at 0 K (kcal/mol): -1530.6362680341
Atomization energy at 298.15 K (kcal/mol): -1540.611151098
Atomization enthalpy at 298.15 K (kcal/mol): -1550.095322124
Atomization free energy at 298.15 K (kcal/mol): -1419.847044048