Molecule SMILES: c1cc(nccc1=O)O
Rotational constants A, B, C (GHz): 3.59925, 1.29482, 0.95225
Dipole moment mu (Debye): 3.3678
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0847
HOMO-LUMO gap (Hartree): 0.1598
Electronic spatial extent r2 (Bohr^2): 1132.6672
Zero-point vibrational energy (Hartree): 0.103062
Internal energy at 0 K (Hartree): -436.736713
Internal energy at 298.15 K (Hartree): -436.729569
Enthalpy at 298.15 K (Hartree): -436.728625
Free energy at 298.15 K (Hartree): -436.768843
Heat capacity at 298.15 K (cal/mol K): 27.023
Atomization energy at 0 K (kcal/mol): -1532.1868427731
Atomization energy at 298.15 K (kcal/mol): -1540.1474219471
Atomization enthalpy at 298.15 K (kcal/mol): -1547.85134994
Atomization free energy at 298.15 K (kcal/mol): -1435.957082605