Molecule SMILES: CC(C#C)C1(CO)CO1
Rotational constants A, B, C (GHz): 2.95668, 1.13151, 0.97182
Dipole moment mu (Debye): 1.5404
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0452
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1266.9552
Zero-point vibrational energy (Hartree): 0.156386
Internal energy at 0 K (Hartree): -422.966479
Internal energy at 298.15 K (Hartree): -422.956723
Enthalpy at 298.15 K (Hartree): -422.955778
Free energy at 298.15 K (Hartree): -423.001144
Heat capacity at 298.15 K (cal/mol K): 36.304
Atomization energy at 0 K (kcal/mol): -1824.2860071831
Atomization energy at 298.15 K (kcal/mol): -1835.0509240781
Atomization enthalpy at 298.15 K (kcal/mol): -1845.7192045871
Atomization free energy at 298.15 K (kcal/mol): -1696.5276848191