Molecule SMILES: C1C(CO1)C#CCO
Rotational constants A, B, C (GHz): 8.04149, 0.73593, 0.72121
Dipole moment mu (Debye): 2.076
Isotropic polarizability alpha (Bohr^3): 70.74
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 1536.3691
Zero-point vibrational energy (Hartree): 0.129322
Internal energy at 0 K (Hartree): -383.672493
Internal energy at 298.15 K (Hartree): -383.663749
Enthalpy at 298.15 K (Hartree): -383.662805
Free energy at 298.15 K (Hartree): -383.708058
Heat capacity at 298.15 K (cal/mol K): 29.261
Atomization energy at 0 K (kcal/mol): -1543.997817171
Atomization energy at 298.15 K (kcal/mol): -1552.7314874331
Atomization enthalpy at 298.15 K (kcal/mol): -1561.622034945
Atomization free energy at 298.15 K (kcal/mol): -1439.302333084