Molecule SMILES: c1c(onc1O)CN
Rotational constants A, B, C (GHz): 5.39593, 1.32235, 1.08165
Dipole moment mu (Debye): 2.2668
Isotropic polarizability alpha (Bohr^3): 60.15
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1034.1342
Zero-point vibrational energy (Hartree): 0.10838
Internal energy at 0 K (Hartree): -415.847577
Internal energy at 298.15 K (Hartree): -415.840246
Enthalpy at 298.15 K (Hartree): -415.839302
Free energy at 298.15 K (Hartree): -415.879496
Heat capacity at 298.15 K (cal/mol K): 26.82
Atomization energy at 0 K (kcal/mol): -1356.656260239
Atomization energy at 298.15 K (kcal/mol): -1364.498240212
Atomization enthalpy at 298.15 K (kcal/mol): -1372.202795714
Atomization free energy at 298.15 K (kcal/mol): -1262.427626272