Molecule SMILES: Cc1ncc(cn1)NC
Rotational constants A, B, C (GHz): 4.99559, 1.00728, 0.84883
Dipole moment mu (Debye): 3.5459
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1368.4265
Zero-point vibrational energy (Hartree): 0.148664
Internal energy at 0 K (Hartree): -398.18582
Internal energy at 298.15 K (Hartree): -398.176898
Enthalpy at 298.15 K (Hartree): -398.175953
Free energy at 298.15 K (Hartree): -398.220453
Heat capacity at 298.15 K (cal/mol K): 32.092
Atomization energy at 0 K (kcal/mol): -1789.121030332
Atomization energy at 298.15 K (kcal/mol): -1799.52010948
Atomization enthalpy at 298.15 K (kcal/mol): -1809.595393984
Atomization free energy at 298.15 K (kcal/mol): -1667.615835153