Molecule SMILES: C#CC12CCCCC1O2
Rotational constants A, B, C (GHz): 3.27038, 1.30273, 1.07938
Dipole moment mu (Debye): 1.849
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1161.6596
Zero-point vibrational energy (Hartree): 0.159742
Internal energy at 0 K (Hartree): -385.860602
Internal energy at 298.15 K (Hartree): -385.852461
Enthalpy at 298.15 K (Hartree): -385.851516
Free energy at 298.15 K (Hartree): -385.893028
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -1894.523089553
Atomization energy at 298.15 K (kcal/mol): -1906.3020609921
Atomization enthalpy at 298.15 K (kcal/mol): -1916.970341501
Atomization free energy at 298.15 K (kcal/mol): -1765.6157982101