Molecule SMILES: CC(CO)OCC1CO1
Rotational constants A, B, C (GHz): 3.37826, 0.80302, 0.78289
Dipole moment mu (Debye): 2.9276
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3284
Electronic spatial extent r2 (Bohr^2): 1566.5033
Zero-point vibrational energy (Hartree): 0.180261
Internal energy at 0 K (Hartree): -461.324384
Internal energy at 298.15 K (Hartree): -461.314184
Enthalpy at 298.15 K (Hartree): -461.31324
Free energy at 298.15 K (Hartree): -461.360905
Heat capacity at 298.15 K (cal/mol K): 36.459
Atomization energy at 0 K (kcal/mol): -1911.8561431511
Atomization energy at 298.15 K (kcal/mol): -1924.118924029
Atomization enthalpy at 298.15 K (kcal/mol): -1935.973824057
Atomization free energy at 298.15 K (kcal/mol): -1771.635492047