Molecule SMILES: N#CCC1CCCCO1
Rotational constants A, B, C (GHz): 3.74786, 0.97637, 0.82368
Dipole moment mu (Debye): 5.0766
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1399.7552
Zero-point vibrational energy (Hartree): 0.172792
Internal energy at 0 K (Hartree): -403.182416
Internal energy at 298.15 K (Hartree): -403.173905
Enthalpy at 298.15 K (Hartree): -403.17296
Free energy at 298.15 K (Hartree): -403.21596
Heat capacity at 298.15 K (cal/mol K): 32.213
Atomization energy at 0 K (kcal/mol): -1947.517479621
Atomization energy at 298.15 K (kcal/mol): -1959.9521979651
Atomization enthalpy at 298.15 K (kcal/mol): -1971.213474479
Atomization free energy at 298.15 K (kcal/mol): -1812.318155535