Molecule SMILES: C#CC#CCCCCO
Rotational constants A, B, C (GHz): 9.47057, 0.39802, 0.38561
Dipole moment mu (Debye): 1.6405
Isotropic polarizability alpha (Bohr^3): 95.34
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 2674.6721
Zero-point vibrational energy (Hartree): 0.156143
Internal energy at 0 K (Hartree): -385.836206
Internal energy at 298.15 K (Hartree): -385.825417
Enthalpy at 298.15 K (Hartree): -385.824473
Free energy at 298.15 K (Hartree): -385.873332
Heat capacity at 298.15 K (cal/mol K): 37.518
Atomization energy at 0 K (kcal/mol): -1879.2143799891
Atomization energy at 298.15 K (kcal/mol): -1889.331707596
Atomization enthalpy at 298.15 K (kcal/mol): -1900.000615614
Atomization free energy at 298.15 K (kcal/mol): -1753.2563809461