Molecule SMILES: Cc1cnc(c(n1)C)N
Rotational constants A, B, C (GHz): 3.02284, 1.40578, 0.97188
Dipole moment mu (Debye): 1.655
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2116
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1839
Electronic spatial extent r2 (Bohr^2): 1213.768
Zero-point vibrational energy (Hartree): 0.148432
Internal energy at 0 K (Hartree): -398.204147
Internal energy at 298.15 K (Hartree): -398.195369
Enthalpy at 298.15 K (Hartree): -398.194425
Free energy at 298.15 K (Hartree): -398.237414
Heat capacity at 298.15 K (cal/mol K): 33.054
Atomization energy at 0 K (kcal/mol): -1800.621387775
Atomization energy at 298.15 K (kcal/mol): -1811.1108282191
Atomization enthalpy at 298.15 K (kcal/mol): -1821.186740232
Atomization free energy at 298.15 K (kcal/mol): -1678.259015302