Molecule SMILES: C(C#CC1CO1)C1CO1
Rotational constants A, B, C (GHz): 7.07856, 0.54208, 0.53212
Dipole moment mu (Debye): 1.9553
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 2035.591
Zero-point vibrational energy (Hartree): 0.134017
Internal energy at 0 K (Hartree): -421.742171
Internal energy at 298.15 K (Hartree): -421.733053
Enthalpy at 298.15 K (Hartree): -421.732109
Free energy at 298.15 K (Hartree): -421.77862
Heat capacity at 298.15 K (cal/mol K): 31.506
Atomization energy at 0 K (kcal/mol): -1683.8733383251
Atomization energy at 298.15 K (kcal/mol): -1693.261500474
Atomization enthalpy at 298.15 K (kcal/mol): -1702.744416482
Atomization free energy at 298.15 K (kcal/mol): -1570.605453789