Molecule SMILES: CC(=O)OC1CC1C=O
Rotational constants A, B, C (GHz): 2.67901, 0.9875, 0.8678
Dipole moment mu (Debye): 3.4635
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 1384.2208
Zero-point vibrational energy (Hartree): 0.132692
Internal energy at 0 K (Hartree): -458.993186
Internal energy at 298.15 K (Hartree): -458.983698
Enthalpy at 298.15 K (Hartree): -458.982753
Free energy at 298.15 K (Hartree): -459.029446
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1704.7116571971
Atomization energy at 298.15 K (kcal/mol): -1713.867013507
Atomization enthalpy at 298.15 K (kcal/mol): -1723.349302006
Atomization free energy at 298.15 K (kcal/mol): -1591.0691497881