Molecule SMILES: COC1CC1C1COC1
Rotational constants A, B, C (GHz): 2.89928, 1.03916, 0.84017
Dipole moment mu (Debye): 1.8856
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1410.9132
Zero-point vibrational energy (Hartree): 0.181705
Internal energy at 0 K (Hartree): -424.171091
Internal energy at 298.15 K (Hartree): -424.161694
Enthalpy at 298.15 K (Hartree): -424.16075
Free energy at 298.15 K (Hartree): -424.206417
Heat capacity at 298.15 K (cal/mol K): 33.73
Atomization energy at 0 K (kcal/mol): -1952.3392587771
Atomization energy at 298.15 K (kcal/mol): -1965.1065568911
Atomization enthalpy at 298.15 K (kcal/mol): -1976.961456919
Atomization free energy at 298.15 K (kcal/mol): -1811.6247580901