Molecule SMILES: N#CCCC1CC2CN12
Rotational constants A, B, C (GHz): 4.67863, 0.7915, 0.74762
Dipole moment mu (Debye): 4.3973
Isotropic polarizability alpha (Bohr^3): 79.65
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1517.1928
Zero-point vibrational energy (Hartree): 0.160251
Internal energy at 0 K (Hartree): -382.040358
Internal energy at 298.15 K (Hartree): -382.031855
Enthalpy at 298.15 K (Hartree): -382.03091
Free energy at 298.15 K (Hartree): -382.074393
Heat capacity at 298.15 K (cal/mol K): 31.538
Atomization energy at 0 K (kcal/mol): -1846.4464875181
Atomization energy at 298.15 K (kcal/mol): -1857.9976731901
Atomization enthalpy at 298.15 K (kcal/mol): -1868.665953699
Atomization free energy at 298.15 K (kcal/mol): -1718.18866799