Molecule SMILES: C#CC(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.70045, 1.88723, 1.26251
Dipole moment mu (Debye): 1.8359
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2892
Electronic spatial extent r2 (Bohr^2): 951.0832
Zero-point vibrational energy (Hartree): 0.103913
Internal energy at 0 K (Hartree): -345.297539
Internal energy at 298.15 K (Hartree): -345.289365
Enthalpy at 298.15 K (Hartree): -345.288421
Free energy at 298.15 K (Hartree): -345.330302
Heat capacity at 298.15 K (cal/mol K): 29.595
Atomization energy at 0 K (kcal/mol): -1445.729280262
Atomization energy at 298.15 K (kcal/mol): -1453.044152675
Atomization enthalpy at 298.15 K (kcal/mol): -1460.748708177
Atomization free energy at 298.15 K (kcal/mol): -1352.9025014011