Molecule SMILES: N#CC1CCC1C1CN1
Rotational constants A, B, C (GHz): 2.37545, 1.41964, 1.05591
Dipole moment mu (Debye): 5.3635
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1178.9568
Zero-point vibrational energy (Hartree): 0.160954
Internal energy at 0 K (Hartree): -382.042428
Internal energy at 298.15 K (Hartree): -382.034035
Enthalpy at 298.15 K (Hartree): -382.033091
Free energy at 298.15 K (Hartree): -382.075928
Heat capacity at 298.15 K (cal/mol K): 31.485
Atomization energy at 0 K (kcal/mol): -1847.745431148
Atomization energy at 298.15 K (kcal/mol): -1859.3656428101
Atomization enthalpy at 298.15 K (kcal/mol): -1870.034550828
Atomization free energy at 298.15 K (kcal/mol): -1719.151894305