Molecule SMILES: N#CCCCC1CO1
Rotational constants A, B, C (GHz): 8.16835, 0.71722, 0.68763
Dipole moment mu (Debye): 5.0337
Isotropic polarizability alpha (Bohr^3): 69.63
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1563.9889
Zero-point vibrational energy (Hartree): 0.141521
Internal energy at 0 K (Hartree): -363.858509
Internal energy at 298.15 K (Hartree): -363.849971
Enthalpy at 298.15 K (Hartree): -363.849026
Free energy at 298.15 K (Hartree): -363.892779
Heat capacity at 298.15 K (cal/mol K): 29.51
Atomization energy at 0 K (kcal/mol): -1648.4535928201
Atomization energy at 298.15 K (kcal/mol): -1658.20508268
Atomization enthalpy at 298.15 K (kcal/mol): -1667.687998688
Atomization free energy at 298.15 K (kcal/mol): -1536.207920445