Molecule SMILES: C1C=CC(=O)OCO1
Rotational constants A, B, C (GHz): 3.7431, 1.99522, 1.38877
Dipole moment mu (Debye): 4.833
Isotropic polarizability alpha (Bohr^3): 60.93
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 844.9557
Zero-point vibrational energy (Hartree): 0.108619
Internal energy at 0 K (Hartree): -419.703416
Internal energy at 298.15 K (Hartree): -419.696798
Enthalpy at 298.15 K (Hartree): -419.695854
Free energy at 298.15 K (Hartree): -419.734493
Heat capacity at 298.15 K (cal/mol K): 24.445
Atomization energy at 0 K (kcal/mol): -1427.0690451291
Atomization energy at 298.15 K (kcal/mol): -1435.359066528
Atomization enthalpy at 298.15 K (kcal/mol): -1443.06362203
Atomization free energy at 298.15 K (kcal/mol): -1332.67223875