Molecule SMILES: c1cnc(cn1)N
Rotational constants A, B, C (GHz): 5.97861, 2.80387, 1.91107
Dipole moment mu (Debye): 2.024
Isotropic polarizability alpha (Bohr^3): 59.71
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 622.827
Zero-point vibrational energy (Hartree): 0.093523
Internal energy at 0 K (Hartree): -319.610683
Internal energy at 298.15 K (Hartree): -319.605193
Enthalpy at 298.15 K (Hartree): -319.604249
Free energy at 298.15 K (Hartree): -319.639659
Heat capacity at 298.15 K (cal/mol K): 21.085
Atomization energy at 0 K (kcal/mol): -1236.598728323
Atomization energy at 298.15 K (kcal/mol): -1243.818846877
Atomization enthalpy at 298.15 K (kcal/mol): -1250.338037878
Atomization free energy at 298.15 K (kcal/mol): -1156.539875085