Molecule SMILES: CC#CC1CCCCO1
Rotational constants A, B, C (GHz): 4.29452, 0.79801, 0.70647
Dipole moment mu (Debye): 1.1039
Isotropic polarizability alpha (Bohr^3): 88.83
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1664.5561
Zero-point vibrational energy (Hartree): 0.182864
Internal energy at 0 K (Hartree): -387.080144
Internal energy at 298.15 K (Hartree): -387.070698
Enthalpy at 298.15 K (Hartree): -387.069754
Free energy at 298.15 K (Hartree): -387.11621
Heat capacity at 298.15 K (cal/mol K): 34.458
Atomization energy at 0 K (kcal/mol): -2031.9450505171
Atomization energy at 298.15 K (kcal/mol): -2044.6822281991
Atomization enthalpy at 298.15 K (kcal/mol): -2056.537128227
Atomization free energy at 298.15 K (kcal/mol): -1891.9509301621