Molecule SMILES: c1c(c(on1)N)C=O
Rotational constants A, B, C (GHz): 3.61728, 1.86282, 1.23025
Dipole moment mu (Debye): 4.6408
Isotropic polarizability alpha (Bohr^3): 60.64
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 884.3048
Zero-point vibrational energy (Hartree): 0.084028
Internal energy at 0 K (Hartree): -414.669025
Internal energy at 298.15 K (Hartree): -414.662072
Enthalpy at 298.15 K (Hartree): -414.661128
Free energy at 298.15 K (Hartree): -414.7002
Heat capacity at 298.15 K (cal/mol K): 25.191
Atomization energy at 0 K (kcal/mol): -1244.955893185
Atomization energy at 298.15 K (kcal/mol): -1251.257966072
Atomization enthalpy at 298.15 K (kcal/mol): -1257.776529564
Atomization free energy at 298.15 K (kcal/mol): -1163.631354294