Molecule SMILES: CC1(CC2(O)CC12)C#C
Rotational constants A, B, C (GHz): 2.71388, 1.34613, 1.09269
Dipole moment mu (Debye): 1.7312
Isotropic polarizability alpha (Bohr^3): 81.71
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 1167.8372
Zero-point vibrational energy (Hartree): 0.156541
Internal energy at 0 K (Hartree): -385.823808
Internal energy at 298.15 K (Hartree): -385.814659
Enthalpy at 298.15 K (Hartree): -385.813715
Free energy at 298.15 K (Hartree): -385.856957
Heat capacity at 298.15 K (cal/mol K): 35.845
Atomization energy at 0 K (kcal/mol): -1871.434523407
Atomization energy at 298.15 K (kcal/mol): -1882.5809657741
Atomization enthalpy at 298.15 K (kcal/mol): -1893.249873792
Atomization free energy at 298.15 K (kcal/mol): -1742.9809210711