Molecule SMILES: N#CCC1NC11CCC1
Rotational constants A, B, C (GHz): 4.82521, 0.82002, 0.77948
Dipole moment mu (Debye): 4.9439
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2569
LUMO energy (Hartree): 0.0382
HOMO-LUMO gap (Hartree): 0.295
Electronic spatial extent r2 (Bohr^2): 1484.5492
Zero-point vibrational energy (Hartree): 0.15983
Internal energy at 0 K (Hartree): -382.051449
Internal energy at 298.15 K (Hartree): -382.04272
Enthalpy at 298.15 K (Hartree): -382.041776
Free energy at 298.15 K (Hartree): -382.085718
Heat capacity at 298.15 K (cal/mol K): 32.273
Atomization energy at 0 K (kcal/mol): -1853.406189837
Atomization energy at 298.15 K (kcal/mol): -1864.815558475
Atomization enthalpy at 298.15 K (kcal/mol): -1875.484466493
Atomization free energy at 298.15 K (kcal/mol): -1725.295207415