Molecule SMILES: Cc1ncnc(n1)NC
Rotational constants A, B, C (GHz): 3.92101, 1.18087, 0.91796
Dipole moment mu (Debye): 2.4312
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1264.7499
Zero-point vibrational energy (Hartree): 0.137538
Internal energy at 0 K (Hartree): -414.266136
Internal energy at 298.15 K (Hartree): -414.257203
Enthalpy at 298.15 K (Hartree): -414.256258
Free energy at 298.15 K (Hartree): -414.301114
Heat capacity at 298.15 K (cal/mol K): 30.887
Atomization energy at 0 K (kcal/mol): -1690.915871832
Atomization energy at 298.15 K (kcal/mol): -1700.418868128
Atomization enthalpy at 298.15 K (kcal/mol): -1709.901156627
Atomization free energy at 298.15 K (kcal/mol): -1576.004541225