Molecule SMILES: N#CC12CN3C4C3C1C24
Rotational constants A, B, C (GHz): 4.52115, 1.46263, 1.3198
Dipole moment mu (Debye): 3.5257
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 935.5889
Zero-point vibrational energy (Hartree): 0.115107
Internal energy at 0 K (Hartree): -379.624745
Internal energy at 298.15 K (Hartree): -379.61851
Enthalpy at 298.15 K (Hartree): -379.617565
Free energy at 298.15 K (Hartree): -379.655277
Heat capacity at 298.15 K (cal/mol K): 25.374
Atomization energy at 0 K (kcal/mol): -1586.330829329
Atomization energy at 298.15 K (kcal/mol): -1595.750994437
Atomization enthalpy at 298.15 K (kcal/mol): -1604.047290926
Atomization free energy at 298.15 K (kcal/mol): -1482.616769318