Molecule SMILES: CCC(CC#C)OC
Rotational constants A, B, C (GHz): 3.33995, 1.23471, 0.97427
Dipole moment mu (Debye): 0.7199
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1244.6294
Zero-point vibrational energy (Hartree): 0.173479
Internal energy at 0 K (Hartree): -348.966541
Internal energy at 298.15 K (Hartree): -348.956318
Enthalpy at 298.15 K (Hartree): -348.955373
Free energy at 298.15 K (Hartree): -349.002524
Heat capacity at 298.15 K (cal/mol K): 35.805
Atomization energy at 0 K (kcal/mol): -1864.5061965381
Atomization energy at 298.15 K (kcal/mol): -1875.8666194741
Atomization enthalpy at 298.15 K (kcal/mol): -1887.128523497
Atomization free energy at 298.15 K (kcal/mol): -1733.5871113411