Molecule SMILES: N#CC#CCC1CCO1
Rotational constants A, B, C (GHz): 5.98565, 0.62199, 0.5812
Dipole moment mu (Debye): 6.7421
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1819.9377
Zero-point vibrational energy (Hartree): 0.124073
Internal energy at 0 K (Hartree): -400.71667
Internal energy at 298.15 K (Hartree): -400.707902
Enthalpy at 298.15 K (Hartree): -400.706958
Free energy at 298.15 K (Hartree): -400.751656
Heat capacity at 298.15 K (cal/mol K): 30.437
Atomization energy at 0 K (kcal/mol): -1655.9429127351
Atomization energy at 298.15 K (kcal/mol): -1664.6621502901
Atomization enthalpy at 298.15 K (kcal/mol): -1673.552070293
Atomization free energy at 298.15 K (kcal/mol): -1548.3903801711