Molecule SMILES: Cc1c(non1)N
Rotational constants A, B, C (GHz): 3.73315, 3.46658, 1.82171
Dipole moment mu (Debye): 4.6461
Isotropic polarizability alpha (Bohr^3): 52.04
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.025
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 651.9948
Zero-point vibrational energy (Hartree): 0.090578
Internal energy at 0 K (Hartree): -356.663387
Internal energy at 298.15 K (Hartree): -356.656969
Enthalpy at 298.15 K (Hartree): -356.656025
Free energy at 298.15 K (Hartree): -356.693521
Heat capacity at 298.15 K (cal/mol K): 23.165
Atomization energy at 0 K (kcal/mol): -1132.995109896
Atomization energy at 298.15 K (kcal/mol): -1139.632272589
Atomization enthalpy at 298.15 K (kcal/mol): -1146.15146359
Atomization free energy at 298.15 K (kcal/mol): -1053.406888408