Molecule SMILES: COC1(CO)COC1C
Rotational constants A, B, C (GHz): 2.28072, 1.3638, 1.11371
Dipole moment mu (Debye): 2.341
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0609
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1211.5396
Zero-point vibrational energy (Hartree): 0.179615
Internal energy at 0 K (Hartree): -461.325634
Internal energy at 298.15 K (Hartree): -461.315205
Enthalpy at 298.15 K (Hartree): -461.314261
Free energy at 298.15 K (Hartree): -461.36107
Heat capacity at 298.15 K (cal/mol K): 37.235
Atomization energy at 0 K (kcal/mol): -1912.6405294011
Atomization energy at 298.15 K (kcal/mol): -1924.759610718
Atomization enthalpy at 298.15 K (kcal/mol): -1936.6145107461
Atomization free energy at 298.15 K (kcal/mol): -1771.739031032