Molecule SMILES: CC(OCCO)C=O
Rotational constants A, B, C (GHz): 4.24488, 0.97929, 0.82709
Dipole moment mu (Debye): 2.0866
Isotropic polarizability alpha (Bohr^3): 65.61
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): -0.0344
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1351.3997
Zero-point vibrational energy (Hartree): 0.150341
Internal energy at 0 K (Hartree): -422.071196
Internal energy at 298.15 K (Hartree): -422.061572
Enthalpy at 298.15 K (Hartree): -422.060628
Free energy at 298.15 K (Hartree): -422.106763
Heat capacity at 298.15 K (cal/mol K): 32.885
Atomization energy at 0 K (kcal/mol): -1657.1690653211
Atomization energy at 298.15 K (kcal/mol): -1667.1270056421
Atomization enthalpy at 298.15 K (kcal/mol): -1677.203545164
Atomization free energy at 298.15 K (kcal/mol): -1538.8478508081