Molecule SMILES: Cc1c2c([nH]n1)OCO2
Rotational constants A, B, C (GHz): 3.3298, 1.5858, 1.09279
Dipole moment mu (Debye): 1.9116
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1047.0968
Zero-point vibrational energy (Hartree): 0.114236
Internal energy at 0 K (Hartree): -453.928674
Internal energy at 298.15 K (Hartree): -453.921051
Enthalpy at 298.15 K (Hartree): -453.920107
Free energy at 298.15 K (Hartree): -453.960916
Heat capacity at 298.15 K (cal/mol K): 27.992
Atomization energy at 0 K (kcal/mol): -1503.697306664
Atomization energy at 298.15 K (kcal/mol): -1512.245234262
Atomization enthalpy at 298.15 K (kcal/mol): -1520.54215826
Atomization free energy at 298.15 K (kcal/mol): -1400.544239699