Molecule SMILES: c1cc2n(c1)C(=O)OC2
Rotational constants A, B, C (GHz): 3.36508, 1.76222, 1.16506
Dipole moment mu (Debye): 3.5809
Isotropic polarizability alpha (Bohr^3): 69.35
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 964.7369
Zero-point vibrational energy (Hartree): 0.104313
Internal energy at 0 K (Hartree): -436.765608
Internal energy at 298.15 K (Hartree): -436.759203
Enthalpy at 298.15 K (Hartree): -436.758259
Free energy at 298.15 K (Hartree): -436.796544
Heat capacity at 298.15 K (cal/mol K): 24.737
Atomization energy at 0 K (kcal/mol): -1550.3187153281
Atomization energy at 298.15 K (kcal/mol): -1558.7430236531
Atomization enthalpy at 298.15 K (kcal/mol): -1566.446951646
Atomization free energy at 298.15 K (kcal/mol): -1453.339709414