Molecule SMILES: N#CC1CC23CN(C2)C13
Rotational constants A, B, C (GHz): 3.68229, 1.37888, 1.2306
Dipole moment mu (Debye): 4.6343
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1029.4645
Zero-point vibrational energy (Hartree): 0.137357
Internal energy at 0 K (Hartree): -380.723502
Internal energy at 298.15 K (Hartree): -380.716472
Enthalpy at 298.15 K (Hartree): -380.715528
Free energy at 298.15 K (Hartree): -380.754822
Heat capacity at 298.15 K (cal/mol K): 28.298
Atomization energy at 0 K (kcal/mol): -1647.959115728
Atomization energy at 298.15 K (kcal/mol): -1658.6575166691
Atomization enthalpy at 298.15 K (kcal/mol): -1668.140432677
Atomization free energy at 298.15 K (kcal/mol): -1531.368571037