Molecule SMILES: N#CCC#CC1CN1
Rotational constants A, B, C (GHz): 5.70034, 0.83054, 0.76505
Dipole moment mu (Debye): 2.4959
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1418.1385
Zero-point vibrational energy (Hartree): 0.10723
Internal energy at 0 K (Hartree): -341.535706
Internal energy at 298.15 K (Hartree): -341.527574
Enthalpy at 298.15 K (Hartree): -341.52663
Free energy at 298.15 K (Hartree): -341.57031
Heat capacity at 298.15 K (cal/mol K): 27.662
Atomization energy at 0 K (kcal/mol): -1434.306106426
Atomization energy at 298.15 K (kcal/mol): -1441.6467067081
Atomization enthalpy at 298.15 K (kcal/mol): -1449.35126221
Atomization free energy at 298.15 K (kcal/mol): -1342.274381468