Molecule SMILES: C#CC(C1CC1)C1CO1
Rotational constants A, B, C (GHz): 1.8684, 1.52534, 0.89826
Dipole moment mu (Debye): 1.0728
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1303.9544
Zero-point vibrational energy (Hartree): 0.15732
Internal energy at 0 K (Hartree): -385.813843
Internal energy at 298.15 K (Hartree): -385.804651
Enthalpy at 298.15 K (Hartree): -385.803707
Free energy at 298.15 K (Hartree): -385.848387
Heat capacity at 298.15 K (cal/mol K): 34.056
Atomization energy at 0 K (kcal/mol): -1865.1813962221
Atomization energy at 298.15 K (kcal/mol): -1876.3008557021
Atomization enthalpy at 298.15 K (kcal/mol): -1886.96976372
Atomization free energy at 298.15 K (kcal/mol): -1737.6031689411