Molecule SMILES: CN1C=NC2(CC12)C#C
Rotational constants A, B, C (GHz): 3.81876, 1.1876, 1.10631
Dipole moment mu (Debye): 3.7292
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1152.3575
Zero-point vibrational energy (Hartree): 0.13528
Internal energy at 0 K (Hartree): -380.825596
Internal energy at 298.15 K (Hartree): -380.81711
Enthalpy at 298.15 K (Hartree): -380.816166
Free energy at 298.15 K (Hartree): -380.859095
Heat capacity at 298.15 K (cal/mol K): 31.837
Atomization energy at 0 K (kcal/mol): -1712.024019574
Atomization energy at 298.15 K (kcal/mol): -1721.808767411
Atomization enthalpy at 298.15 K (kcal/mol): -1731.291683419
Atomization free energy at 298.15 K (kcal/mol): -1596.800816994