Molecule SMILES: CC(C)OCCC#C
Rotational constants A, B, C (GHz): 6.05233, 0.77404, 0.71692
Dipole moment mu (Debye): 1.1418
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1597.2075
Zero-point vibrational energy (Hartree): 0.173475
Internal energy at 0 K (Hartree): -348.973118
Internal energy at 298.15 K (Hartree): -348.96303
Enthalpy at 298.15 K (Hartree): -348.962086
Free energy at 298.15 K (Hartree): -349.00881
Heat capacity at 298.15 K (cal/mol K): 35.671
Atomization energy at 0 K (kcal/mol): -1868.633323231
Atomization energy at 298.15 K (kcal/mol): -1880.078459882
Atomization enthalpy at 298.15 K (kcal/mol): -1891.340991414
Atomization free energy at 298.15 K (kcal/mol): -1737.531632915