Molecule SMILES: COC1C2OCCC12C
Rotational constants A, B, C (GHz): 2.33208, 1.55897, 1.23239
Dipole moment mu (Debye): 0.8676
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0855
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1138.0885
Zero-point vibrational energy (Hartree): 0.182153
Internal energy at 0 K (Hartree): -424.202646
Internal energy at 298.15 K (Hartree): -424.193471
Enthalpy at 298.15 K (Hartree): -424.192527
Free energy at 298.15 K (Hartree): -424.236383
Heat capacity at 298.15 K (cal/mol K): 34.139
Atomization energy at 0 K (kcal/mol): -1972.1403052721
Atomization energy at 298.15 K (kcal/mol): -1985.046910384
Atomization enthalpy at 298.15 K (kcal/mol): -1996.901810412
Atomization free energy at 298.15 K (kcal/mol): -1830.428692784