Molecule SMILES: c1c2c(on1)C(=O)OC2
Rotational constants A, B, C (GHz): 3.46096, 1.6684, 1.13377
Dipole moment mu (Debye): 5.0155
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): -0.0719
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 954.7087
Zero-point vibrational energy (Hartree): 0.079862
Internal energy at 0 K (Hartree): -472.635561
Internal energy at 298.15 K (Hartree): -472.629409
Enthalpy at 298.15 K (Hartree): -472.628464
Free energy at 298.15 K (Hartree): -472.666338
Heat capacity at 298.15 K (cal/mol K): 23.103
Atomization energy at 0 K (kcal/mol): -1332.3798195561
Atomization energy at 298.15 K (kcal/mol): -1339.1851546611
Atomization enthalpy at 298.15 K (kcal/mol): -1345.702463135
Atomization free energy at 298.15 K (kcal/mol): -1248.4159778111