Molecule SMILES: Cc1nc(nn1C)NC
Rotational constants A, B, C (GHz): 3.46852, 1.14495, 0.87754
Dipole moment mu (Debye): 2.0275
Isotropic polarizability alpha (Bohr^3): 80.55
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1349.7385
Zero-point vibrational energy (Hartree): 0.159916
Internal energy at 0 K (Hartree): -415.425881
Internal energy at 298.15 K (Hartree): -415.41603
Enthalpy at 298.15 K (Hartree): -415.415086
Free energy at 298.15 K (Hartree): -415.461147
Heat capacity at 298.15 K (cal/mol K): 34.175
Atomization energy at 0 K (kcal/mol): -1790.814677123
Atomization energy at 298.15 K (kcal/mol): -1801.518725645
Atomization enthalpy at 298.15 K (kcal/mol): -1812.187633663
Atomization free energy at 298.15 K (kcal/mol): -1662.713107336