Molecule SMILES: c1c2c(on1)OCO2
Rotational constants A, B, C (GHz): 5.23785, 2.19484, 1.56756
Dipole moment mu (Debye): 3.2719
Isotropic polarizability alpha (Bohr^3): 52.26
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2038
Electronic spatial extent r2 (Bohr^2): 718.6401
Zero-point vibrational energy (Hartree): 0.073591
Internal energy at 0 K (Hartree): -434.480057
Internal energy at 298.15 K (Hartree): -434.474407
Enthalpy at 298.15 K (Hartree): -434.473463
Free energy at 298.15 K (Hartree): -434.509973
Heat capacity at 298.15 K (cal/mol K): 20.741
Atomization energy at 0 K (kcal/mol): -1138.6477109681
Atomization energy at 298.15 K (kcal/mol): -1144.878875338
Atomization enthalpy at 298.15 K (kcal/mol): -1150.804442825
Atomization free energy at 298.15 K (kcal/mol): -1063.270702379