Molecule SMILES: C1NC1C1=NC=CN=C1
Rotational constants A, B, C (GHz): 4.47192, 1.16556, 0.9899
Dipole moment mu (Debye): 1.952
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1171.6424
Zero-point vibrational energy (Hartree): 0.127721
Internal energy at 0 K (Hartree): -396.947123
Internal energy at 298.15 K (Hartree): -396.940047
Enthalpy at 298.15 K (Hartree): -396.939102
Free energy at 298.15 K (Hartree): -396.979233
Heat capacity at 298.15 K (cal/mol K): 26.756
Atomization energy at 0 K (kcal/mol): -1639.679134473
Atomization energy at 298.15 K (kcal/mol): -1649.459489747
Atomization enthalpy at 298.15 K (kcal/mol): -1658.348782241
Atomization free energy at 298.15 K (kcal/mol): -1529.961695859