Molecule SMILES: Cc1cncnc1N
Rotational constants A, B, C (GHz): 3.31315, 2.3351, 1.38245
Dipole moment mu (Debye): 3.8083
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 857.0763
Zero-point vibrational energy (Hartree): 0.12169
Internal energy at 0 K (Hartree): -358.91598
Internal energy at 298.15 K (Hartree): -358.908955
Enthalpy at 298.15 K (Hartree): -358.908011
Free energy at 298.15 K (Hartree): -358.946833
Heat capacity at 298.15 K (cal/mol K): 26.808
Atomization energy at 0 K (kcal/mol): -1523.984672634
Atomization energy at 298.15 K (kcal/mol): -1532.907850614
Atomization enthalpy at 298.15 K (kcal/mol): -1541.205402121
Atomization free energy at 298.15 K (kcal/mol): -1422.6055736121