Molecule SMILES: C1C=Cc2c1oc(=O)o2
Rotational constants A, B, C (GHz): 5.10315, 1.33418, 1.06465
Dipole moment mu (Debye): 4.9026
Isotropic polarizability alpha (Bohr^3): 65.33
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.1808
Electronic spatial extent r2 (Bohr^2): 1030.7372
Zero-point vibrational energy (Hartree): 0.090375
Internal energy at 0 K (Hartree): -456.607042
Internal energy at 298.15 K (Hartree): -456.600569
Enthalpy at 298.15 K (Hartree): -456.599625
Free energy at 298.15 K (Hartree): -456.638114
Heat capacity at 298.15 K (cal/mol K): 24.862
Atomization energy at 0 K (kcal/mol): -1463.088061729
Atomization energy at 298.15 K (kcal/mol): -1470.5811466981
Atomization enthalpy at 298.15 K (kcal/mol): -1477.692078686
Atomization free energy at 298.15 K (kcal/mol): -1372.9319611721