Molecule SMILES: COCC1(C)OCC1O
Rotational constants A, B, C (GHz): 2.50925, 1.09006, 0.99524
Dipole moment mu (Debye): 2.6432
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0601
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1342.9145
Zero-point vibrational energy (Hartree): 0.179229
Internal energy at 0 K (Hartree): -461.328046
Internal energy at 298.15 K (Hartree): -461.31755
Enthalpy at 298.15 K (Hartree): -461.316606
Free energy at 298.15 K (Hartree): -461.363978
Heat capacity at 298.15 K (cal/mol K): 37.221
Atomization energy at 0 K (kcal/mol): -1914.154081109
Atomization energy at 298.15 K (kcal/mol): -1926.2311193231
Atomization enthalpy at 298.15 K (kcal/mol): -1938.086019351
Atomization free energy at 298.15 K (kcal/mol): -1773.563827204