Molecule SMILES: C#CC12CCCC1O2
Rotational constants A, B, C (GHz): 4.6283, 1.63023, 1.4225
Dipole moment mu (Debye): 1.8835
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 900.9724
Zero-point vibrational energy (Hartree): 0.130654
Internal energy at 0 K (Hartree): -346.569743
Internal energy at 298.15 K (Hartree): -346.562674
Enthalpy at 298.15 K (Hartree): -346.56173
Free energy at 298.15 K (Hartree): -346.600728
Heat capacity at 298.15 K (cal/mol K): 27.648
Atomization energy at 0 K (kcal/mol): -1616.1971201841
Atomization energy at 298.15 K (kcal/mol): -1625.9824955301
Atomization enthalpy at 298.15 K (kcal/mol): -1634.873043042
Atomization free energy at 298.15 K (kcal/mol): -1508.8836685491