Molecule SMILES: N#CC12C3CN1CC23
Rotational constants A, B, C (GHz): 4.57813, 1.8044, 1.71554
Dipole moment mu (Debye): 4.8175
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 785.3528
Zero-point vibrational energy (Hartree): 0.109481
Internal energy at 0 K (Hartree): -341.518303
Internal energy at 298.15 K (Hartree): -341.512316
Enthalpy at 298.15 K (Hartree): -341.511372
Free energy at 298.15 K (Hartree): -341.548382
Heat capacity at 298.15 K (cal/mol K): 23.349
Atomization energy at 0 K (kcal/mol): -1423.385567299
Atomization energy at 298.15 K (kcal/mol): -1432.072174386
Atomization enthalpy at 298.15 K (kcal/mol): -1439.776729888
Atomization free energy at 298.15 K (kcal/mol): -1328.514364116