Molecule SMILES: CCOC(C)COC=O
Rotational constants A, B, C (GHz): 2.0152, 1.0413, 0.78916
Dipole moment mu (Debye): 4.7052
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 1533.4188
Zero-point vibrational energy (Hartree): 0.179198
Internal energy at 0 K (Hartree): -461.383766
Internal energy at 298.15 K (Hartree): -461.372936
Enthalpy at 298.15 K (Hartree): -461.371992
Free energy at 298.15 K (Hartree): -461.421082
Heat capacity at 298.15 K (cal/mol K): 37.226
Atomization energy at 0 K (kcal/mol): -1949.1188825891
Atomization energy at 298.15 K (kcal/mol): -1960.986332797
Atomization enthalpy at 298.15 K (kcal/mol): -1972.841232825
Atomization free energy at 298.15 K (kcal/mol): -1809.39710114