Molecule SMILES: N#CC#CCC1CN1
Rotational constants A, B, C (GHz): 8.54957, 0.75749, 0.71691
Dipole moment mu (Debye): 5.5442
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1480.4049
Zero-point vibrational energy (Hartree): 0.107646
Internal energy at 0 K (Hartree): -341.541637
Internal energy at 298.15 K (Hartree): -341.533824
Enthalpy at 298.15 K (Hartree): -341.53288
Free energy at 298.15 K (Hartree): -341.574756
Heat capacity at 298.15 K (cal/mol K): 27.286
Atomization energy at 0 K (kcal/mol): -1438.027862305
Atomization energy at 298.15 K (kcal/mol): -1445.568637958
Atomization enthalpy at 298.15 K (kcal/mol): -1453.27319346
Atomization free energy at 298.15 K (kcal/mol): -1345.064286482