Molecule SMILES: CCC(C)OCC#C
Rotational constants A, B, C (GHz): 3.18983, 1.1058, 0.87197
Dipole moment mu (Debye): 1.2791
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.2874
Electronic spatial extent r2 (Bohr^2): 1359.161
Zero-point vibrational energy (Hartree): 0.173309
Internal energy at 0 K (Hartree): -348.96675
Internal energy at 298.15 K (Hartree): -348.956671
Enthalpy at 298.15 K (Hartree): -348.955727
Free energy at 298.15 K (Hartree): -349.002315
Heat capacity at 298.15 K (cal/mol K): 35.714
Atomization energy at 0 K (kcal/mol): -1864.637345919
Atomization energy at 298.15 K (kcal/mol): -1876.088130151
Atomization enthalpy at 298.15 K (kcal/mol): -1887.350661683
Atomization free energy at 298.15 K (kcal/mol): -1733.4559619601