Molecule SMILES: N#CCC1CCCC=C1
Rotational constants A, B, C (GHz): 3.8922, 0.94368, 0.80311
Dipole moment mu (Debye): 4.3522
Isotropic polarizability alpha (Bohr^3): 85.41
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1427.0165
Zero-point vibrational energy (Hartree): 0.173105
Internal energy at 0 K (Hartree): -366.053414
Internal energy at 298.15 K (Hartree): -366.044942
Enthalpy at 298.15 K (Hartree): -366.043998
Free energy at 298.15 K (Hartree): -366.086921
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -2003.243416366
Atomization energy at 298.15 K (kcal/mol): -2015.70323507
Atomization enthalpy at 298.15 K (kcal/mol): -2026.965139093
Atomization free energy at 298.15 K (kcal/mol): -1868.276898119