Molecule SMILES: N#CC12CC3CC1C3N2
Rotational constants A, B, C (GHz): 3.49469, 1.47163, 1.3829
Dipole moment mu (Debye): 4.744
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.013
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 973.1428
Zero-point vibrational energy (Hartree): 0.13946
Internal energy at 0 K (Hartree): -380.84025
Internal energy at 298.15 K (Hartree): -380.833714
Enthalpy at 298.15 K (Hartree): -380.83277
Free energy at 298.15 K (Hartree): -380.871054
Heat capacity at 298.15 K (cal/mol K): 27.019
Atomization energy at 0 K (kcal/mol): -1721.2195364601
Atomization energy at 298.15 K (kcal/mol): -1732.227926847
Atomization enthalpy at 298.15 K (kcal/mol): -1741.710842855
Atomization free energy at 298.15 K (kcal/mol): -1604.3051971251