Molecule SMILES: CC(O)C1COCC1=O
Rotational constants A, B, C (GHz): 2.69539, 1.29927, 1.08458
Dipole moment mu (Debye): 1.3351
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1178.9161
Zero-point vibrational energy (Hartree): 0.158506
Internal energy at 0 K (Hartree): -460.182417
Internal energy at 298.15 K (Hartree): -460.173486
Enthalpy at 298.15 K (Hartree): -460.172541
Free energy at 298.15 K (Hartree): -460.216262
Heat capacity at 298.15 K (cal/mol K): 33.312
Atomization energy at 0 K (kcal/mol): -1823.1131928621
Atomization energy at 298.15 K (kcal/mol): -1834.395177173
Atomization enthalpy at 298.15 K (kcal/mol): -1845.063457682
Atomization free energy at 298.15 K (kcal/mol): -1694.584289446