Molecule SMILES: CC1C2N=CNC=NC12
Rotational constants A, B, C (GHz): 2.43925, 1.79928, 1.43064
Dipole moment mu (Debye): 2.2439
Isotropic polarizability alpha (Bohr^3): 79.5
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2033
Electronic spatial extent r2 (Bohr^2): 984.0324
Zero-point vibrational energy (Hartree): 0.150554
Internal energy at 0 K (Hartree): -398.12725
Internal energy at 298.15 K (Hartree): -398.119487
Enthalpy at 298.15 K (Hartree): -398.118543
Free energy at 298.15 K (Hartree): -398.159375
Heat capacity at 298.15 K (cal/mol K): 30.126
Atomization energy at 0 K (kcal/mol): -1752.367828202
Atomization energy at 298.15 K (kcal/mol): -1763.494190281
Atomization enthalpy at 298.15 K (kcal/mol): -1773.570102294
Atomization free energy at 298.15 K (kcal/mol): -1629.288840451