Molecule SMILES: N#CC12CN1C1CC1C2
Rotational constants A, B, C (GHz): 4.02948, 1.31658, 1.17285
Dipole moment mu (Debye): 4.9225
Isotropic polarizability alpha (Bohr^3): 76.17
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1057.4033
Zero-point vibrational energy (Hartree): 0.137989
Internal energy at 0 K (Hartree): -380.843454
Internal energy at 298.15 K (Hartree): -380.836291
Enthalpy at 298.15 K (Hartree): -380.835347
Free energy at 298.15 K (Hartree): -380.874898
Heat capacity at 298.15 K (cal/mol K): 28.643
Atomization energy at 0 K (kcal/mol): -1723.230075296
Atomization energy at 298.15 K (kcal/mol): -1733.84501754
Atomization enthalpy at 298.15 K (kcal/mol): -1743.327933548
Atomization free energy at 298.15 K (kcal/mol): -1606.717341721