Molecule SMILES: CC(C)C(CO)C#C
Rotational constants A, B, C (GHz): 2.10348, 1.72104, 1.21222
Dipole moment mu (Debye): 1.3248
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): 0.0532
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1107.517
Zero-point vibrational energy (Hartree): 0.173959
Internal energy at 0 K (Hartree): -348.972911
Internal energy at 298.15 K (Hartree): -348.962814
Enthalpy at 298.15 K (Hartree): -348.96187
Free energy at 298.15 K (Hartree): -349.0076
Heat capacity at 298.15 K (cal/mol K): 36.563
Atomization energy at 0 K (kcal/mol): -1868.5034288681
Atomization energy at 298.15 K (kcal/mol): -1879.942917938
Atomization enthalpy at 298.15 K (kcal/mol): -1891.20544947
Atomization free energy at 298.15 K (kcal/mol): -1736.7723470251