Molecule SMILES: C#CC12CC3(CC3)C1O2
Rotational constants A, B, C (GHz): 4.5995, 1.07055, 0.99864
Dipole moment mu (Debye): 1.9449
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1214.4283
Zero-point vibrational energy (Hartree): 0.134025
Internal energy at 0 K (Hartree): -384.598111
Internal energy at 298.15 K (Hartree): -384.590076
Enthalpy at 298.15 K (Hartree): -384.589131
Free energy at 298.15 K (Hartree): -384.630511
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1730.1502445481
Atomization energy at 298.15 K (kcal/mol): -1740.2186264531
Atomization enthalpy at 298.15 K (kcal/mol): -1749.700914952
Atomization free energy at 298.15 K (kcal/mol): -1614.5975997431