Molecule SMILES: C#CC1(CO1)C1CCO1
Rotational constants A, B, C (GHz): 2.75496, 1.39298, 1.04707
Dipole moment mu (Debye): 3.154
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2718
Electronic spatial extent r2 (Bohr^2): 1146.9909
Zero-point vibrational energy (Hartree): 0.133985
Internal energy at 0 K (Hartree): -421.741344
Internal energy at 298.15 K (Hartree): -421.732741
Enthalpy at 298.15 K (Hartree): -421.731797
Free energy at 298.15 K (Hartree): -421.7752
Heat capacity at 298.15 K (cal/mol K): 31.566
Atomization energy at 0 K (kcal/mol): -1683.3543883821
Atomization energy at 298.15 K (kcal/mol): -1693.065717666
Atomization enthalpy at 298.15 K (kcal/mol): -1702.548633674
Atomization free energy at 298.15 K (kcal/mol): -1568.459373009