Molecule SMILES: Cc1[nH]nc(n1)NC
Rotational constants A, B, C (GHz): 6.81592, 1.29283, 1.1055
Dipole moment mu (Debye): 1.8567
Isotropic polarizability alpha (Bohr^3): 68.16
HOMO energy (Hartree): -0.1977
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1073.6703
Zero-point vibrational energy (Hartree): 0.132102
Internal energy at 0 K (Hartree): -376.137588
Internal energy at 298.15 K (Hartree): -376.129298
Enthalpy at 298.15 K (Hartree): -376.128353
Free energy at 298.15 K (Hartree): -376.171006
Heat capacity at 298.15 K (cal/mol K): 28.902
Atomization energy at 0 K (kcal/mol): -1514.098895848
Atomization energy at 298.15 K (kcal/mol): -1523.116200178
Atomization enthalpy at 298.15 K (kcal/mol): -1532.006120181
Atomization free energy at 298.15 K (kcal/mol): -1407.335769606