Molecule SMILES: C1C2CC3=CNN=C3N12
Rotational constants A, B, C (GHz): 3.92643, 1.6458, 1.2676
Dipole moment mu (Debye): 3.399
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 955.835
Zero-point vibrational energy (Hartree): 0.128858
Internal energy at 0 K (Hartree): -396.918842
Internal energy at 298.15 K (Hartree): -396.912507
Enthalpy at 298.15 K (Hartree): -396.911562
Free energy at 298.15 K (Hartree): -396.949317
Heat capacity at 298.15 K (cal/mol K): 25.945
Atomization energy at 0 K (kcal/mol): -1621.932552444
Atomization energy at 298.15 K (kcal/mol): -1632.1778918871
Atomization enthalpy at 298.15 K (kcal/mol): -1641.067184381
Atomization free energy at 298.15 K (kcal/mol): -1511.1891366151