Molecule SMILES: N#CC12C3CC4C1N4C23
Rotational constants A, B, C (GHz): 4.03726, 1.46516, 1.35772
Dipole moment mu (Debye): 4.0277
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2579
Electronic spatial extent r2 (Bohr^2): 941.7075
Zero-point vibrational energy (Hartree): 0.115257
Internal energy at 0 K (Hartree): -379.629271
Internal energy at 298.15 K (Hartree): -379.623023
Enthalpy at 298.15 K (Hartree): -379.622078
Free energy at 298.15 K (Hartree): -379.659886
Heat capacity at 298.15 K (cal/mol K): 25.282
Atomization energy at 0 K (kcal/mol): -1589.1709350631
Atomization energy at 298.15 K (kcal/mol): -1598.5829425541
Atomization enthalpy at 298.15 K (kcal/mol): -1606.879239043
Atomization free energy at 298.15 K (kcal/mol): -1485.508958299