Molecule SMILES: c1c(onc1N)CO
Rotational constants A, B, C (GHz): 5.34307, 1.31557, 1.07522
Dipole moment mu (Debye): 2.911
Isotropic polarizability alpha (Bohr^3): 60.57
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1036.1177
Zero-point vibrational energy (Hartree): 0.107894
Internal energy at 0 K (Hartree): -415.846836
Internal energy at 298.15 K (Hartree): -415.839306
Enthalpy at 298.15 K (Hartree): -415.838362
Free energy at 298.15 K (Hartree): -415.878971
Heat capacity at 298.15 K (cal/mol K): 27.484
Atomization energy at 0 K (kcal/mol): -1356.19127607
Atomization energy at 298.15 K (kcal/mol): -1363.908381752
Atomization enthalpy at 298.15 K (kcal/mol): -1371.612937254
Atomization free energy at 298.15 K (kcal/mol): -1262.098184047