Molecule SMILES: c1c2c(no1)OCO2
Rotational constants A, B, C (GHz): 5.23598, 2.19599, 1.56378
Dipole moment mu (Debye): 3.5441
Isotropic polarizability alpha (Bohr^3): 52.15
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 718.7169
Zero-point vibrational energy (Hartree): 0.073792
Internal energy at 0 K (Hartree): -434.491703
Internal energy at 298.15 K (Hartree): -434.486033
Enthalpy at 298.15 K (Hartree): -434.485089
Free energy at 298.15 K (Hartree): -434.522208
Heat capacity at 298.15 K (cal/mol K): 20.563
Atomization energy at 0 K (kcal/mol): -1145.955680782
Atomization energy at 298.15 K (kcal/mol): -1152.1742949721
Atomization enthalpy at 298.15 K (kcal/mol): -1158.0998624591
Atomization free energy at 298.15 K (kcal/mol): -1070.948274994