Molecule SMILES: Cc1coc2c1OCC2
Rotational constants A, B, C (GHz): 3.03757, 1.58733, 1.06482
Dipole moment mu (Debye): 0.5826
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.1892
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1107.6382
Zero-point vibrational energy (Hartree): 0.137405
Internal energy at 0 K (Hartree): -421.843953
Internal energy at 298.15 K (Hartree): -421.836133
Enthalpy at 298.15 K (Hartree): -421.835188
Free energy at 298.15 K (Hartree): -421.876572
Heat capacity at 298.15 K (cal/mol K): 29.062
Atomization energy at 0 K (kcal/mol): -1747.7424593631
Atomization energy at 298.15 K (kcal/mol): -1757.9451281941
Atomization enthalpy at 298.15 K (kcal/mol): -1767.427416693
Atomization free energy at 298.15 K (kcal/mol): -1632.071215357