Molecule SMILES: CC1=CC(OC=O)OC1
Rotational constants A, B, C (GHz): 4.67056, 0.84963, 0.78588
Dipole moment mu (Debye): 5.0154
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1456.4736
Zero-point vibrational energy (Hartree): 0.134532
Internal energy at 0 K (Hartree): -458.998348
Internal energy at 298.15 K (Hartree): -458.989516
Enthalpy at 298.15 K (Hartree): -458.988571
Free energy at 298.15 K (Hartree): -459.032845
Heat capacity at 298.15 K (cal/mol K): 31.035
Atomization energy at 0 K (kcal/mol): -1707.9508586551
Atomization energy at 298.15 K (kcal/mol): -1717.517860869
Atomization enthalpy at 298.15 K (kcal/mol): -1727.000149368
Atomization free energy at 298.15 K (kcal/mol): -1593.202052879