Molecule SMILES: Cc1c(nn(c1N)C)C
Rotational constants A, B, C (GHz): 2.34245, 1.57484, 0.96098
Dipole moment mu (Debye): 2.894
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.1984
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1256.5919
Zero-point vibrational energy (Hartree): 0.170494
Internal energy at 0 K (Hartree): -399.364379
Internal energy at 298.15 K (Hartree): -399.354027
Enthalpy at 298.15 K (Hartree): -399.353082
Free energy at 298.15 K (Hartree): -399.399659
Heat capacity at 298.15 K (cal/mol K): 36.556
Atomization energy at 0 K (kcal/mol): -1900.825789949
Atomization energy at 298.15 K (kcal/mol): -1912.104636715
Atomization enthalpy at 298.15 K (kcal/mol): -1923.365913229
Atomization free energy at 298.15 K (kcal/mol): -1766.355631321