Molecule SMILES: COC12COC1C(C)C2
Rotational constants A, B, C (GHz): 3.10889, 1.26722, 1.06624
Dipole moment mu (Debye): 2.0161
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1221.1313
Zero-point vibrational energy (Hartree): 0.181354
Internal energy at 0 K (Hartree): -424.183226
Internal energy at 298.15 K (Hartree): -424.174074
Enthalpy at 298.15 K (Hartree): -424.173129
Free energy at 298.15 K (Hartree): -424.217126
Heat capacity at 298.15 K (cal/mol K): 34.234
Atomization energy at 0 K (kcal/mol): -1959.954080492
Atomization energy at 298.15 K (kcal/mol): -1972.8751183111
Atomization enthalpy at 298.15 K (kcal/mol): -1984.72939083
Atomization free energy at 298.15 K (kcal/mol): -1818.3447519711