Molecule SMILES: Cc1cnc(o1)NC=N
Rotational constants A, B, C (GHz): 5.65347, 0.94656, 0.81492
Dipole moment mu (Debye): 3.7752
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1373.0435
Zero-point vibrational energy (Hartree): 0.125119
Internal energy at 0 K (Hartree): -434.103867
Internal energy at 298.15 K (Hartree): -434.095331
Enthalpy at 298.15 K (Hartree): -434.094386
Free energy at 298.15 K (Hartree): -434.137801
Heat capacity at 298.15 K (cal/mol K): 30.462
Atomization energy at 0 K (kcal/mol): -1601.361552406
Atomization energy at 298.15 K (kcal/mol): -1610.225117031
Atomization enthalpy at 298.15 K (kcal/mol): -1619.114409525
Atomization free energy at 298.15 K (kcal/mol): -1492.532666536