Molecule SMILES: C#CCC1CCCCO1
Rotational constants A, B, C (GHz): 3.72429, 0.97135, 0.8207
Dipole moment mu (Debye): 1.8455
Isotropic polarizability alpha (Bohr^3): 84.77
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1433.3578
Zero-point vibrational energy (Hartree): 0.182946
Internal energy at 0 K (Hartree): -387.073247
Internal energy at 298.15 K (Hartree): -387.064354
Enthalpy at 298.15 K (Hartree): -387.06341
Free energy at 298.15 K (Hartree): -387.106966
Heat capacity at 298.15 K (cal/mol K): 34.346
Atomization energy at 0 K (kcal/mol): -2027.617120944
Atomization energy at 298.15 K (kcal/mol): -2040.7013111031
Atomization enthalpy at 298.15 K (kcal/mol): -2052.556211131
Atomization free energy at 298.15 K (kcal/mol): -1886.1502369661