Molecule SMILES: CC12C3N=CN(C13)C2=N
Rotational constants A, B, C (GHz): 2.65195, 2.09689, 1.46305
Dipole moment mu (Debye): 1.9249
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 906.8758
Zero-point vibrational energy (Hartree): 0.12549
Internal energy at 0 K (Hartree): -396.887462
Internal energy at 298.15 K (Hartree): -396.880333
Enthalpy at 298.15 K (Hartree): -396.879389
Free energy at 298.15 K (Hartree): -396.918786
Heat capacity at 298.15 K (cal/mol K): 27.975
Atomization energy at 0 K (kcal/mol): -1602.241320024
Atomization energy at 298.15 K (kcal/mol): -1611.988417321
Atomization enthalpy at 298.15 K (kcal/mol): -1620.878337324
Atomization free energy at 298.15 K (kcal/mol): -1492.030659336