Molecule SMILES: C(C#CC1CO1)C1CC1
Rotational constants A, B, C (GHz): 5.74247, 0.56773, 0.54098
Dipole moment mu (Debye): 1.9251
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2753
Electronic spatial extent r2 (Bohr^2): 2046.1689
Zero-point vibrational energy (Hartree): 0.157996
Internal energy at 0 K (Hartree): -385.820847
Internal energy at 298.15 K (Hartree): -385.81146
Enthalpy at 298.15 K (Hartree): -385.810515
Free energy at 298.15 K (Hartree): -385.858312
Heat capacity at 298.15 K (cal/mol K): 33.248
Atomization energy at 0 K (kcal/mol): -1869.5764692581
Atomization energy at 298.15 K (kcal/mol): -1880.5735644831
Atomization enthalpy at 298.15 K (kcal/mol): -1891.241844992
Atomization free energy at 298.15 K (kcal/mol): -1743.8311957661