Molecule SMILES: N#CC12C3CN4C(C13)C24
Rotational constants A, B, C (GHz): 4.06018, 1.46041, 1.3721
Dipole moment mu (Debye): 3.7166
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 936.9493
Zero-point vibrational energy (Hartree): 0.115282
Internal energy at 0 K (Hartree): -379.628416
Internal energy at 298.15 K (Hartree): -379.622188
Enthalpy at 298.15 K (Hartree): -379.621244
Free energy at 298.15 K (Hartree): -379.659006
Heat capacity at 298.15 K (cal/mol K): 25.256
Atomization energy at 0 K (kcal/mol): -1588.634414868
Atomization energy at 298.15 K (kcal/mol): -1598.058972539
Atomization enthalpy at 298.15 K (kcal/mol): -1606.355896537
Atomization free energy at 298.15 K (kcal/mol): -1484.956750379