Molecule SMILES: N#CC1CC11C2CN1C2
Rotational constants A, B, C (GHz): 3.67572, 1.26743, 1.12204
Dipole moment mu (Debye): 3.441
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1099.4731
Zero-point vibrational energy (Hartree): 0.137233
Internal energy at 0 K (Hartree): -380.78377
Internal energy at 298.15 K (Hartree): -380.776435
Enthalpy at 298.15 K (Hartree): -380.77549
Free energy at 298.15 K (Hartree): -380.815696
Heat capacity at 298.15 K (cal/mol K): 28.71
Atomization energy at 0 K (kcal/mol): -1685.77782814
Atomization energy at 298.15 K (kcal/mol): -1696.2848388361
Atomization enthalpy at 298.15 K (kcal/mol): -1705.767127335
Atomization free energy at 298.15 K (kcal/mol): -1569.567553903