Molecule SMILES: c1c(c(on1)CO)N
Rotational constants A, B, C (GHz): 3.44417, 1.89801, 1.28147
Dipole moment mu (Debye): 2.9722
Isotropic polarizability alpha (Bohr^3): 60.49
HOMO energy (Hartree): -0.2121
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 895.5302
Zero-point vibrational energy (Hartree): 0.108377
Internal energy at 0 K (Hartree): -415.838434
Internal energy at 298.15 K (Hartree): -415.831079
Enthalpy at 298.15 K (Hartree): -415.830134
Free energy at 298.15 K (Hartree): -415.87017
Heat capacity at 298.15 K (cal/mol K): 27.058
Atomization energy at 0 K (kcal/mol): -1350.918945452
Atomization energy at 298.15 K (kcal/mol): -1358.745865209
Atomization enthalpy at 298.15 K (kcal/mol): -1366.449793202
Atomization free energy at 298.15 K (kcal/mol): -1256.575477338