Molecule SMILES: COC1(C)CC2COC12
Rotational constants A, B, C (GHz): 2.8556, 1.34252, 1.20753
Dipole moment mu (Debye): 2.6478
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1153.8624
Zero-point vibrational energy (Hartree): 0.181279
Internal energy at 0 K (Hartree): -424.178437
Internal energy at 298.15 K (Hartree): -424.169426
Enthalpy at 298.15 K (Hartree): -424.168482
Free energy at 298.15 K (Hartree): -424.212146
Heat capacity at 298.15 K (cal/mol K): 34.067
Atomization energy at 0 K (kcal/mol): -1956.948939891
Atomization energy at 298.15 K (kcal/mol): -1969.958456479
Atomization enthalpy at 298.15 K (kcal/mol): -1981.813356507
Atomization free energy at 298.15 K (kcal/mol): -1815.219757151