Molecule SMILES: N#CC12CN3C(CC1)C23
Rotational constants A, B, C (GHz): 3.3951, 1.51521, 1.29155
Dipole moment mu (Debye): 3.8264
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 991.4798
Zero-point vibrational energy (Hartree): 0.138918
Internal energy at 0 K (Hartree): -380.849865
Internal energy at 298.15 K (Hartree): -380.84297
Enthalpy at 298.15 K (Hartree): -380.842026
Free energy at 298.15 K (Hartree): -380.881017
Heat capacity at 298.15 K (cal/mol K): 27.68
Atomization energy at 0 K (kcal/mol): -1727.253035495
Atomization energy at 298.15 K (kcal/mol): -1738.036150151
Atomization enthalpy at 298.15 K (kcal/mol): -1747.519066159
Atomization free energy at 298.15 K (kcal/mol): -1610.557069292