Molecule SMILES: Cc1nc(on1)CNC
Rotational constants A, B, C (GHz): 6.1234, 0.79381, 0.73133
Dipole moment mu (Debye): 1.5094
Isotropic polarizability alpha (Bohr^3): 75.57
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1584.603
Zero-point vibrational energy (Hartree): 0.147594
Internal energy at 0 K (Hartree): -435.268142
Internal energy at 298.15 K (Hartree): -435.25895
Enthalpy at 298.15 K (Hartree): -435.258006
Free energy at 298.15 K (Hartree): -435.303163
Heat capacity at 298.15 K (cal/mol K): 32.053
Atomization energy at 0 K (kcal/mol): -1704.102973467
Atomization energy at 298.15 K (kcal/mol): -1714.3319976761
Atomization enthalpy at 298.15 K (kcal/mol): -1724.407909689
Atomization free energy at 298.15 K (kcal/mol): -1582.585228108