Molecule SMILES: N#CC12CN3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.92524, 1.58766, 1.39511
Dipole moment mu (Debye): 3.3137
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 908.6866
Zero-point vibrational energy (Hartree): 0.114794
Internal energy at 0 K (Hartree): -379.585828
Internal energy at 298.15 K (Hartree): -379.57964
Enthalpy at 298.15 K (Hartree): -379.578695
Free energy at 298.15 K (Hartree): -379.616333
Heat capacity at 298.15 K (cal/mol K): 25.234
Atomization energy at 0 K (kcal/mol): -1561.910061576
Atomization energy at 298.15 K (kcal/mol): -1571.359719607
Atomization enthalpy at 298.15 K (kcal/mol): -1579.656016096
Atomization free energy at 298.15 K (kcal/mol): -1458.179058822