Molecule SMILES: N#CC12C=CC3CC1N23
Rotational constants A, B, C (GHz): 3.87146, 1.53876, 1.27838
Dipole moment mu (Debye): 5.2002
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0254
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 958.0367
Zero-point vibrational energy (Hartree): 0.114746
Internal energy at 0 K (Hartree): -379.638234
Internal energy at 298.15 K (Hartree): -379.631702
Enthalpy at 298.15 K (Hartree): -379.630757
Free energy at 298.15 K (Hartree): -379.669001
Heat capacity at 298.15 K (cal/mol K): 26.278
Atomization energy at 0 K (kcal/mol): -1594.79529823
Atomization energy at 298.15 K (kcal/mol): -1604.0290931651
Atomization enthalpy at 298.15 K (kcal/mol): -1612.325389654
Atomization free energy at 298.15 K (kcal/mol): -1491.228702834