Molecule SMILES: N#CC1C2C3CC1N23
Rotational constants A, B, C (GHz): 4.86664, 1.81077, 1.68156
Dipole moment mu (Debye): 2.3287
Isotropic polarizability alpha (Bohr^3): 63.96
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 776.3639
Zero-point vibrational energy (Hartree): 0.109652
Internal energy at 0 K (Hartree): -341.536178
Internal energy at 298.15 K (Hartree): -341.530216
Enthalpy at 298.15 K (Hartree): -341.529272
Free energy at 298.15 K (Hartree): -341.566309
Heat capacity at 298.15 K (cal/mol K): 23.021
Atomization energy at 0 K (kcal/mol): -1434.602290674
Atomization energy at 298.15 K (kcal/mol): -1443.304585486
Atomization enthalpy at 298.15 K (kcal/mol): -1451.009140988
Atomization free energy at 298.15 K (kcal/mol): -1339.763717959