Molecule SMILES: Cc1nc(on1)N
Rotational constants A, B, C (GHz): 7.566, 2.16842, 1.70487
Dipole moment mu (Debye): 2.6757
Isotropic polarizability alpha (Bohr^3): 52.25
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0111
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 696.961
Zero-point vibrational energy (Hartree): 0.091162
Internal energy at 0 K (Hartree): -356.714706
Internal energy at 298.15 K (Hartree): -356.708346
Enthalpy at 298.15 K (Hartree): -356.707402
Free energy at 298.15 K (Hartree): -356.744664
Heat capacity at 298.15 K (cal/mol K): 23.105
Atomization energy at 0 K (kcal/mol): -1165.198244267
Atomization energy at 298.15 K (kcal/mol): -1171.871802482
Atomization enthalpy at 298.15 K (kcal/mol): -1178.390993483
Atomization free energy at 298.15 K (kcal/mol): -1085.499581195