Molecule SMILES: CCC(C)(OC=O)C#C
Rotational constants A, B, C (GHz): 2.10252, 1.18533, 1.04345
Dipole moment mu (Debye): 4.2335
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1283.6106
Zero-point vibrational energy (Hartree): 0.154538
Internal energy at 0 K (Hartree): -423.015629
Internal energy at 298.15 K (Hartree): -423.005112
Enthalpy at 298.15 K (Hartree): -423.004168
Free energy at 298.15 K (Hartree): -423.051081
Heat capacity at 298.15 K (cal/mol K): 37.703
Atomization energy at 0 K (kcal/mol): -1855.1280745331
Atomization energy at 298.15 K (kcal/mol): -1865.415457079
Atomization enthalpy at 298.15 K (kcal/mol): -1876.084365097
Atomization free energy at 298.15 K (kcal/mol): -1727.863601752