Molecule SMILES: COC1COC11CCC1
Rotational constants A, B, C (GHz): 2.57453, 1.3364, 1.04686
Dipole moment mu (Debye): 1.9981
Isotropic polarizability alpha (Bohr^3): 79.2
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1240.2961
Zero-point vibrational energy (Hartree): 0.181735
Internal energy at 0 K (Hartree): -424.18754
Internal energy at 298.15 K (Hartree): -424.178464
Enthalpy at 298.15 K (Hartree): -424.17752
Free energy at 298.15 K (Hartree): -424.221919
Heat capacity at 298.15 K (cal/mol K): 33.565
Atomization energy at 0 K (kcal/mol): -1962.6611543181
Atomization energy at 298.15 K (kcal/mol): -1975.629882821
Atomization enthalpy at 298.15 K (kcal/mol): -1987.484782849
Atomization free energy at 298.15 K (kcal/mol): -1821.352402608