Molecule SMILES: c1c[nH]c2c1C(=O)CO2
Rotational constants A, B, C (GHz): 3.30813, 1.65856, 1.11252
Dipole moment mu (Debye): 4.7319
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 999.9381
Zero-point vibrational energy (Hartree): 0.103773
Internal energy at 0 K (Hartree): -436.738332
Internal energy at 298.15 K (Hartree): -436.731669
Enthalpy at 298.15 K (Hartree): -436.730725
Free energy at 298.15 K (Hartree): -436.769366
Heat capacity at 298.15 K (cal/mol K): 26.078
Atomization energy at 0 K (kcal/mol): -1533.2027798441
Atomization energy at 298.15 K (kcal/mol): -1541.465190847
Atomization enthalpy at 298.15 K (kcal/mol): -1549.16911884
Atomization free energy at 298.15 K (kcal/mol): -1436.285269812