Molecule SMILES: Cc1c(nn(n1)C)NC
Rotational constants A, B, C (GHz): 2.27389, 1.46029, 0.90605
Dipole moment mu (Debye): 1.1493
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.1946
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1309.7294
Zero-point vibrational energy (Hartree): 0.159514
Internal energy at 0 K (Hartree): -415.399566
Internal energy at 298.15 K (Hartree): -415.389641
Enthalpy at 298.15 K (Hartree): -415.388697
Free energy at 298.15 K (Hartree): -415.435256
Heat capacity at 298.15 K (cal/mol K): 34.252
Atomization energy at 0 K (kcal/mol): -1774.301777788
Atomization energy at 298.15 K (kcal/mol): -1784.959390644
Atomization enthalpy at 298.15 K (kcal/mol): -1795.628298662
Atomization free energy at 298.15 K (kcal/mol): -1646.466271817