Molecule SMILES: Cc1[nH]nc(n1)CNC
Rotational constants A, B, C (GHz): 3.51103, 0.98653, 0.90302
Dipole moment mu (Debye): 3.8095
Isotropic polarizability alpha (Bohr^3): 77.75
HOMO energy (Hartree): -0.2144
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1382.3886
Zero-point vibrational energy (Hartree): 0.160764
Internal energy at 0 K (Hartree): -415.414671
Internal energy at 298.15 K (Hartree): -415.405151
Enthalpy at 298.15 K (Hartree): -415.404206
Free energy at 298.15 K (Hartree): -415.4514
Heat capacity at 298.15 K (cal/mol K): 33.036
Atomization energy at 0 K (kcal/mol): -1783.780301233
Atomization energy at 298.15 K (kcal/mol): -1794.692055234
Atomization enthalpy at 298.15 K (kcal/mol): -1805.360335743
Atomization free energy at 298.15 K (kcal/mol): -1656.596777113