Molecule SMILES: c1cc(c(nc1)N)C=O
Rotational constants A, B, C (GHz): 2.67132, 1.57494, 0.99152
Dipole moment mu (Debye): 2.2927
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 1112.4268
Zero-point vibrational energy (Hartree): 0.114731
Internal energy at 0 K (Hartree): -416.887501
Internal energy at 298.15 K (Hartree): -416.879871
Enthalpy at 298.15 K (Hartree): -416.878927
Free energy at 298.15 K (Hartree): -416.919679
Heat capacity at 298.15 K (cal/mol K): 28.82
Atomization energy at 0 K (kcal/mol): -1614.53673137
Atomization energy at 298.15 K (kcal/mol): -1623.080893914
Atomization enthalpy at 298.15 K (kcal/mol): -1631.377817912
Atomization free energy at 298.15 K (kcal/mol): -1511.599527501