Molecule SMILES: Cc1c2c(no1)OCO2
Rotational constants A, B, C (GHz): 3.40636, 1.59048, 1.10048
Dipole moment mu (Debye): 3.6191
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1028.2784
Zero-point vibrational energy (Hartree): 0.101382
Internal energy at 0 K (Hartree): -473.791759
Internal energy at 298.15 K (Hartree): -473.784335
Enthalpy at 298.15 K (Hartree): -473.783391
Free energy at 298.15 K (Hartree): -473.824316
Heat capacity at 298.15 K (cal/mol K): 26.613
Atomization energy at 0 K (kcal/mol): -1430.0528504241
Atomization energy at 298.15 K (kcal/mol): -1437.837099569
Atomization enthalpy at 298.15 K (kcal/mol): -1445.541027562
Atomization free energy at 298.15 K (kcal/mol): -1333.835012927