Molecule SMILES: c1c[nH]c(c1N)O
Rotational constants A, B, C (GHz): 3.93123, 3.24201, 1.79361
Dipole moment mu (Debye): 0.4919
Isotropic polarizability alpha (Bohr^3): 55.52
HOMO energy (Hartree): -0.1754
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 662.2233
Zero-point vibrational energy (Hartree): 0.103906
Internal energy at 0 K (Hartree): -340.65899
Internal energy at 298.15 K (Hartree): -340.652523
Enthalpy at 298.15 K (Hartree): -340.651579
Free energy at 298.15 K (Hartree): -340.688806
Heat capacity at 298.15 K (cal/mol K): 24.818
Atomization energy at 0 K (kcal/mol): -1278.840124167
Atomization energy at 298.15 K (kcal/mol): -1286.335719172
Atomization enthalpy at 298.15 K (kcal/mol): -1293.447906178
Atomization free energy at 298.15 K (kcal/mol): -1192.67498085