Molecule SMILES: N#CCC1NCC11CO1
Rotational constants A, B, C (GHz): 3.58078, 1.00597, 0.85674
Dipole moment mu (Debye): 3.6249
Isotropic polarizability alpha (Bohr^3): 73.14
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1315.9482
Zero-point vibrational energy (Hartree): 0.136015
Internal energy at 0 K (Hartree): -417.971354
Internal energy at 298.15 K (Hartree): -417.962955
Enthalpy at 298.15 K (Hartree): -417.96201
Free energy at 298.15 K (Hartree): -418.005074
Heat capacity at 298.15 K (cal/mol K): 30.69
Atomization energy at 0 K (kcal/mol): -1666.812623633
Atomization energy at 298.15 K (kcal/mol): -1676.6513372441
Atomization enthalpy at 298.15 K (kcal/mol): -1686.133625743
Atomization free energy at 298.15 K (kcal/mol): -1551.47207687