Molecule SMILES: COC1C2(C)COC12C
Rotational constants A, B, C (GHz): 2.15079, 1.44454, 1.27211
Dipole moment mu (Debye): 1.6338
Isotropic polarizability alpha (Bohr^3): 79.66
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1174.1954
Zero-point vibrational energy (Hartree): 0.179758
Internal energy at 0 K (Hartree): -424.180128
Internal energy at 298.15 K (Hartree): -424.170166
Enthalpy at 298.15 K (Hartree): -424.169222
Free energy at 298.15 K (Hartree): -424.214714
Heat capacity at 298.15 K (cal/mol K): 36.27
Atomization energy at 0 K (kcal/mol): -1958.0100576101
Atomization energy at 298.15 K (kcal/mol): -1970.4228131391
Atomization enthalpy at 298.15 K (kcal/mol): -1982.277713167
Atomization free energy at 298.15 K (kcal/mol): -1816.831200263