Molecule SMILES: C#CC12CN1C=NC2
Rotational constants A, B, C (GHz): 4.66027, 1.79432, 1.52992
Dipole moment mu (Debye): 1.6286
Isotropic polarizability alpha (Bohr^3): 68.35
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 821.758
Zero-point vibrational energy (Hartree): 0.107757
Internal energy at 0 K (Hartree): -341.527596
Internal energy at 298.15 K (Hartree): -341.520983
Enthalpy at 298.15 K (Hartree): -341.520039
Free energy at 298.15 K (Hartree): -341.558124
Heat capacity at 298.15 K (cal/mol K): 25.638
Atomization energy at 0 K (kcal/mol): -1429.217008436
Atomization energy at 298.15 K (kcal/mol): -1437.510794889
Atomization enthalpy at 298.15 K (kcal/mol): -1445.215350391
Atomization free energy at 298.15 K (kcal/mol): -1334.6275567941