Molecule SMILES: Cc1nc(on1)NC
Rotational constants A, B, C (GHz): 7.05405, 1.31162, 1.12358
Dipole moment mu (Debye): 2.9722
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0167
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1047.6664
Zero-point vibrational energy (Hartree): 0.1192
Internal energy at 0 K (Hartree): -395.997447
Internal energy at 298.15 K (Hartree): -395.989418
Enthalpy at 298.15 K (Hartree): -395.988474
Free energy at 298.15 K (Hartree): -396.030097
Heat capacity at 298.15 K (cal/mol K): 27.909
Atomization energy at 0 K (kcal/mol): -1438.430095574
Atomization energy at 298.15 K (kcal/mol): -1446.722627009
Atomization enthalpy at 298.15 K (kcal/mol): -1455.020178516
Atomization free energy at 298.15 K (kcal/mol): -1337.922606553