Molecule SMILES: c1cc2n(c1)C(=O)CO2
Rotational constants A, B, C (GHz): 3.23339, 1.79843, 1.16417
Dipole moment mu (Debye): 1.3132
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 966.3231
Zero-point vibrational energy (Hartree): 0.103503
Internal energy at 0 K (Hartree): -436.745224
Internal energy at 298.15 K (Hartree): -436.738685
Enthalpy at 298.15 K (Hartree): -436.737741
Free energy at 298.15 K (Hartree): -436.776257
Heat capacity at 298.15 K (cal/mol K): 25.384
Atomization energy at 0 K (kcal/mol): -1537.5275718721
Atomization energy at 298.15 K (kcal/mol): -1545.867793991
Atomization enthalpy at 298.15 K (kcal/mol): -1553.571721984
Atomization free energy at 298.15 K (kcal/mol): -1440.609434331