Molecule SMILES: CCOCC(=O)C(C)O
Rotational constants A, B, C (GHz): 3.04999, 0.8344, 0.7337
Dipole moment mu (Debye): 3.9078
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2333
Electronic spatial extent r2 (Bohr^2): 1622.8322
Zero-point vibrational energy (Hartree): 0.178789
Internal energy at 0 K (Hartree): -461.372423
Internal energy at 298.15 K (Hartree): -461.361535
Enthalpy at 298.15 K (Hartree): -461.360591
Free energy at 298.15 K (Hartree): -461.409512
Heat capacity at 298.15 K (cal/mol K): 38.26
Atomization energy at 0 K (kcal/mol): -1942.0010480021
Atomization energy at 298.15 K (kcal/mol): -1953.832102688
Atomization enthalpy at 298.15 K (kcal/mol): -1965.687002716
Atomization free energy at 298.15 K (kcal/mol): -1802.13682201