Molecule SMILES: N#CC1NCCCC=C1
Rotational constants A, B, C (GHz): 3.22234, 1.1764, 0.90635
Dipole moment mu (Debye): 4.3122
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1274.448
Zero-point vibrational energy (Hartree): 0.161692
Internal energy at 0 K (Hartree): -382.077483
Internal energy at 298.15 K (Hartree): -382.069189
Enthalpy at 298.15 K (Hartree): -382.068245
Free energy at 298.15 K (Hartree): -382.110754
Heat capacity at 298.15 K (cal/mol K): 31.659
Atomization energy at 0 K (kcal/mol): -1869.742759143
Atomization energy at 298.15 K (kcal/mol): -1881.425094196
Atomization enthalpy at 298.15 K (kcal/mol): -1892.094002214
Atomization free energy at 298.15 K (kcal/mol): -1741.005522739