Molecule SMILES: Cc1cn(nc1N)C
Rotational constants A, B, C (GHz): 3.66324, 1.75107, 1.20469
Dipole moment mu (Debye): 1.745
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): 0.0386
HOMO-LUMO gap (Hartree): 0.2299
Electronic spatial extent r2 (Bohr^2): 1004.6071
Zero-point vibrational energy (Hartree): 0.143092
Internal energy at 0 K (Hartree): -360.071531
Internal energy at 298.15 K (Hartree): -360.062899
Enthalpy at 298.15 K (Hartree): -360.061955
Free energy at 298.15 K (Hartree): -360.105233
Heat capacity at 298.15 K (cal/mol K): 30.553
Atomization energy at 0 K (kcal/mol): -1621.251705179
Atomization energy at 298.15 K (kcal/mol): -1630.9435816841
Atomization enthalpy at 298.15 K (kcal/mol): -1640.427125201
Atomization free energy at 298.15 K (kcal/mol): -1508.289417526