Molecule SMILES: OC1C=CC(=O)C1=O
Rotational constants A, B, C (GHz): 3.52593, 2.07145, 1.35226
Dipole moment mu (Debye): 3.4185
Isotropic polarizability alpha (Bohr^3): 57.52
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.1017
HOMO-LUMO gap (Hartree): 0.1411
Electronic spatial extent r2 (Bohr^2): 827.5422
Zero-point vibrational energy (Hartree): 0.083137
Internal energy at 0 K (Hartree): -418.501641
Internal energy at 298.15 K (Hartree): -418.494684
Enthalpy at 298.15 K (Hartree): -418.49374
Free energy at 298.15 K (Hartree): -418.53311
Heat capacity at 298.15 K (cal/mol K): 25.023
Atomization energy at 0 K (kcal/mol): -1300.7960365681
Atomization energy at 298.15 K (kcal/mol): -1307.096226928
Atomization enthalpy at 298.15 K (kcal/mol): -1313.61479042
Atomization free energy at 298.15 K (kcal/mol): -1220.016175489