Molecule SMILES: N#CCCC1CO1
Rotational constants A, B, C (GHz): 11.03931, 1.1156, 1.08409
Dipole moment mu (Debye): 4.048
Isotropic polarizability alpha (Bohr^3): 58.28
HOMO energy (Hartree): -0.2835
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.3179
Electronic spatial extent r2 (Bohr^2): 1029.4733
Zero-point vibrational energy (Hartree): 0.113107
Internal energy at 0 K (Hartree): -324.569867
Internal energy at 298.15 K (Hartree): -324.562673
Enthalpy at 298.15 K (Hartree): -324.561729
Free energy at 298.15 K (Hartree): -324.601867
Heat capacity at 298.15 K (cal/mol K): 24.628
Atomization energy at 0 K (kcal/mol): -1371.518810904
Atomization energy at 298.15 K (kcal/mol): -1379.447387119
Atomization enthalpy at 298.15 K (kcal/mol): -1387.15257013
Atomization free energy at 298.15 K (kcal/mol): -1280.346773276