Molecule SMILES: CC#CCCCC1CO1
Rotational constants A, B, C (GHz): 5.99295, 0.4712, 0.45061
Dipole moment mu (Debye): 1.6011
Isotropic polarizability alpha (Bohr^3): 89.08
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 2427.8975
Zero-point vibrational energy (Hartree): 0.180037
Internal energy at 0 K (Hartree): -387.049544
Internal energy at 298.15 K (Hartree): -387.038756
Enthalpy at 298.15 K (Hartree): -387.037811
Free energy at 298.15 K (Hartree): -387.088529
Heat capacity at 298.15 K (cal/mol K): 36.647
Atomization energy at 0 K (kcal/mol): -2012.7432751171
Atomization energy at 298.15 K (kcal/mol): -2024.6383357211
Atomization enthalpy at 298.15 K (kcal/mol): -2036.49260824
Atomization free energy at 298.15 K (kcal/mol): -1874.5808535331