Molecule SMILES: c1c(c(c[nH]1)N)C=O
Rotational constants A, B, C (GHz): 3.33741, 1.89683, 1.21137
Dipole moment mu (Debye): 4.937
Isotropic polarizability alpha (Bohr^3): 67.85
HOMO energy (Hartree): -0.198
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 923.8676
Zero-point vibrational energy (Hartree): 0.108855
Internal energy at 0 K (Hartree): -378.765446
Internal energy at 298.15 K (Hartree): -378.758113
Enthalpy at 298.15 K (Hartree): -378.757168
Free energy at 298.15 K (Hartree): -378.796884
Heat capacity at 298.15 K (cal/mol K): 27.279
Atomization energy at 0 K (kcal/mol): -1441.794171323
Atomization energy at 298.15 K (kcal/mol): -1449.635523787
Atomization enthalpy at 298.15 K (kcal/mol): -1457.33945178
Atomization free energy at 298.15 K (kcal/mol): -1347.519729199